loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-32.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

14101 lines
793 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

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

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:05:00 2020
Host name : nazare072.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 3.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.86303006 Isotope 1
3 : 0.00000000 0.00000000 -2.33696994 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.3369699437
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8630300563
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.692485 0.000000 1.000000 0.000000
IC 14.692485 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 34397.11 MHz ( 1.147364 cm-1)
@ Nuclear repulsion energy : 8.437500000000 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 0.75636068 1.92247695 6.41269286
Time used in DERHAM is 0.68 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 4.95 seconds
Total CPU time used in HERMIT: 5.85 seconds
Total wall time used in HERMIT: 1.79 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
-26.383055 -2.489585 -1.599807 -0.725455 -0.182713
-0.108584
Huckel EWMO eigenvalues for symmetry : 2
-0.735088 -0.124912
Huckel EWMO eigenvalues for symmetry : 3
-0.735088 -0.124912
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:05:02 2020
Host name : nazare072.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 1.14 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -106.878530255 1.82D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975103
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.958886729 9.53D-01 -8.04D-02 4 1 1 0
Virial theorem: -V/T = 2.016568
@ MULPOP Li 0.59; F -0.59;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.985397856 7.70D-02 -2.65D-02 4 1 1 0
Virial theorem: -V/T = 2.001701
@ MULPOP Li 0.60; F -0.60;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.986036277 2.29D-02 -6.38D-04 4 1 1 0
Virial theorem: -V/T = 2.000762
@ MULPOP Li 0.59; F -0.59;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.986097129 3.78D-03 -6.09D-05 4 1 1 0
Virial theorem: -V/T = 2.000961
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 6 -106.986100714 7.58D-04 -3.59D-06 4 1 1 0
Virial theorem: -V/T = 2.000955
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 7 -106.986100835 1.57D-04 -1.21D-07 4 1 1 0
Virial theorem: -V/T = 2.000955
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 8 -106.986100837 3.14D-05 -1.89D-09 4 1 1 0
Virial theorem: -V/T = 2.000957
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 9 -106.986100837 5.74D-06 -1.51D-10 4 1 1 0
Virial theorem: -V/T = 2.000957
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 10 -106.986100837 9.76D-07 -6.71D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.986100837356 9.76D-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 -26.10236260 -2.45203373 -1.36233615 -0.48251327 -0.01153649
0.04864622 0.05367945 0.13200702 0.16423481 0.17842489
0.22661557 0.33719374 0.41279959 0.45049924 0.48297569
0.50368281 0.62557622 0.68992528 0.79487715 0.84756524
0.98566022 1.12181285 1.22009761 1.23154651
2 B1 -0.46177763 0.03011874 0.10170649 0.19958638 0.28009454
0.45610205 0.48209349 0.58785532 0.65184176 0.91733261
1.00498908 1.23704051 1.33777842 1.34879553 1.44829146
1.48155193 1.96601613 2.43755332 2.77065401 4.28078391
4.73931177
3 B2 -0.46177763 0.03011874 0.10170649 0.19958638 0.28009454
0.45610205 0.48209349 0.58785532 0.65184176 0.91733261
1.00498908 1.23704051 1.33777842 1.34879553 1.44829146
1.48155193 1.96601613 2.43755332 2.77065401 4.28078391
4.73931177
4 A2 0.16423481 0.45049924 0.50368281 0.98566022 1.22009761
1.23154651 1.33780785 1.96305739 2.08831185 4.83432825
5.69518870 12.14698947 12.14959628 15.21161947 15.51170466
31.72515373
E(LUMO) : -0.01153649 au (symmetry 1)
- E(HOMO) : -0.46177763 au (symmetry 3)
------------------------------------------
gap : 0.45024114 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.829 1.121
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.986100837356
@ Nuclear repulsion: 8.437500000000
@ Electronic energy: -115.423600837356
@ Final gradient norm: 0.000000976040
Date and time (Linux) : Wed Jan 22 22:05:03 2020
Host name : nazare072.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 0.0000 1.0042 -0.0252 0.0093 -0.0050 -0.0406 0.0440
2 Li :s 0.0000 0.0132 0.0367 -0.1236 -0.1274 0.0670 0.0369
3 Li :s 0.0002 0.0276 0.0431 -0.2976 -7.4600 -23.4211 27.9347
4 Li :s 0.0001 -0.0004 0.0312 0.2475 13.1559 42.1089 -49.5302
5 Li :s -0.0000 0.0001 -0.0013 -0.0081 -2.0932 -4.1393 5.3492
6 Li :pz 0.0000 -0.0236 0.0170 -0.0585 0.0266 -0.0295 0.0159
7 Li :pz 0.0002 0.0419 0.0299 -0.0936 0.1260 0.3148 0.2529
8 Li :pz -0.0000 0.0034 0.0045 0.0212 0.0817 -1.1897 -0.3553
9 Li :pz 0.0000 -0.0008 -0.0006 0.0028 0.3901 1.2368 0.8148
10 Li :dxx 0.0000 -0.0005 -0.0022 0.0041 0.0265 0.0752 -0.0095
11 Li :dyy 0.0000 -0.0005 -0.0022 0.0041 0.0265 0.0752 -0.0095
12 Li :dzz -0.0000 -0.0023 0.0050 -0.0098 -0.0066 -0.0055 -0.1434
13 Li :dxx -0.0001 -0.0060 -0.0103 0.0288 -0.1256 -0.3755 0.0638
14 Li :dyy -0.0001 -0.0060 -0.0103 0.0288 -0.1256 -0.3755 0.0638
15 Li :dzz 0.0002 -0.0082 0.0020 -0.0186 0.0291 0.0752 0.7069
16 Li :dxx -0.0000 -0.0003 -0.0048 -0.0344 -1.4245 -4.5500 5.5152
17 Li :dyy -0.0000 -0.0003 -0.0048 -0.0344 -1.4245 -4.5500 5.5152
18 Li :dzz -0.0000 -0.0001 -0.0018 -0.0075 -1.4993 -4.6946 5.2133
19 Li :fxxz 0.0000 -0.0026 -0.0015 0.0081 -0.0014 -0.0172 -0.0083
20 Li :fyyz 0.0000 -0.0026 -0.0015 0.0081 -0.0014 -0.0172 -0.0083
22 Li :fxxz -0.0000 -0.0038 -0.0017 -0.0006 0.0036 0.0191 0.0092
23 Li :fyyz -0.0000 -0.0038 -0.0017 -0.0006 0.0036 0.0191 0.0092
24 Li :fzzz 0.0000 -0.0036 0.0005 0.0074 0.0055 0.0431 0.0219
25 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0063 0.0178 0.0062
26 Li :g500 0.0000 0.0005 0.0007 -0.0029 0.0125 0.0357 0.0123
27 Li :g500 -0.0000 0.0008 -0.0002 0.0017 0.0013 0.0065 -0.0345
28 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0063 0.0178 0.0062
29 Li :g500 -0.0000 0.0008 -0.0002 0.0017 0.0013 0.0065 -0.0345
30 Li :g500 -0.0000 0.0003 0.0007 0.0011 -0.0048 -0.0080 -0.0384
31 F :s 1.0018 -0.0002 -0.0084 -0.0001 -0.0001 -0.0018 -0.0007
32 F :s 0.0069 0.0144 0.9391 0.0598 0.0206 -0.0416 -0.0339
33 F :s 0.0001 -0.0004 0.0092 0.0064 0.0032 0.0223 0.0093
34 F :s -0.0025 -0.0006 -0.0126 -0.0029 0.0127 0.0603 0.0354
35 F :s -0.0036 0.0046 -0.0229 0.0416 -0.0538 -0.4221 -0.2396
36 F :pz -0.0021 -0.0093 -0.0219 0.9167 -0.0285 0.0242 -0.0158
37 F :pz 0.0011 0.0023 0.0022 0.0009 0.0062 0.0246 0.0132
38 F :pz 0.0010 -0.0074 -0.0094 -0.0442 -0.0272 -0.1148 -0.0587
39 F :pz 0.0006 0.0000 0.0120 0.0457 0.0220 0.1475 0.0812
46 F :dxx 0.0002 -0.0005 0.0067 0.0037 0.0040 0.0278 0.0141
47 F :dyy 0.0002 -0.0005 0.0067 0.0037 0.0040 0.0278 0.0141
48 F :dzz 0.0003 0.0013 0.0090 -0.0024 0.0042 0.0252 0.0122
52 F :fxxz -0.0000 0.0008 0.0009 0.0046 0.0026 0.0111 0.0059
53 F :fyyz -0.0000 0.0008 0.0009 0.0046 0.0026 0.0111 0.0059
54 F :fzzz -0.0000 0.0005 0.0004 0.0056 0.0027 0.0121 0.0061
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0492 0.0000 -0.0807 0.0255 -0.0467 0.0167 -0.0000
2 Li :s -0.0647 0.0000 -0.3279 0.0998 -0.0239 -0.2270 -0.0000
3 Li :s -27.8098 -0.0000 -59.2833 -10.0467 -46.5500 52.7670 0.0000
4 Li :s 48.6657 0.0000 101.8352 15.7572 80.2226 -93.7546 -0.0000
5 Li :s -3.7288 -0.0000 -6.6002 -1.1760 -4.1431 4.4263 0.0000
6 Li :pz 0.0227 -0.0000 0.0401 0.0100 -0.0904 0.0045 0.0000
7 Li :pz -0.1227 0.0000 0.8427 -2.5185 -0.9525 -2.0283 -0.0000
8 Li :pz 1.5806 0.0000 -1.3229 2.2618 1.5952 1.0997 -0.0000
9 Li :pz -0.9001 -0.0000 0.5480 -0.7523 -0.5116 -0.3057 0.0000
10 Li :dxx 0.1569 0.3967 0.0427 -0.2566 0.1406 0.3665 -0.8435
11 Li :dyy 0.1569 -0.3967 0.0427 -0.2566 0.1406 0.3665 0.8435
12 Li :dzz -0.1714 -0.0000 0.1145 0.3904 -0.4982 -0.2937 0.0000
13 Li :dxx -0.7245 -1.7787 -0.2785 1.2583 -0.7633 -1.5134 3.9063
14 Li :dyy -0.7245 1.7787 -0.2785 1.2583 -0.7633 -1.5134 -3.9063
15 Li :dzz 0.8406 0.0000 -0.5586 -2.7809 2.4592 0.5900 -0.0000
16 Li :dxx -5.2168 0.8969 -11.9031 -2.1996 -9.5874 12.0480 -0.8385
17 Li :dyy -5.2168 -0.8969 -11.9031 -2.1996 -9.5874 12.0480 0.8385
18 Li :dzz -6.1231 -0.0000 -11.6737 -0.7049 -10.4038 11.4265 0.0000
19 Li :fxxz 0.0204 0.0156 -0.0294 0.0564 0.0373 0.0325 0.0752
20 Li :fyyz 0.0204 -0.0156 -0.0294 0.0564 0.0373 0.0325 -0.0752
21 Li :fzzz 0.0280 0.0000 -0.0248 -0.0504 0.0476 -0.0347 -0.0000
22 Li :fxxz -0.0889 -0.0485 0.0698 0.1428 -0.1484 0.1926 -0.2898
23 Li :fyyz -0.0889 0.0485 0.0698 0.1428 -0.1484 0.1926 0.2898
24 Li :fzzz -0.0547 -0.0000 0.0868 -0.2005 -0.1527 -0.3035 0.0000
25 Li :g500 0.0435 0.1355 -0.0035 -0.0882 0.0410 0.1359 -0.2942
26 Li :g500 0.0870 -0.0000 -0.0071 -0.1764 0.0821 0.2717 0.0000
27 Li :g500 -0.0292 0.1350 0.0195 0.0872 -0.1516 0.0781 -0.2898
28 Li :g500 0.0435 -0.1355 -0.0035 -0.0882 0.0410 0.1359 0.2942
29 Li :g500 -0.0292 -0.1350 0.0195 0.0872 -0.1516 0.0781 0.2898
30 Li :g500 -0.0695 -0.0000 0.0251 0.1226 -0.1948 -0.1141 -0.0000
31 F :s 0.0013 0.0000 -0.0028 0.0080 0.0041 0.0164 -0.0000
32 F :s -0.0547 0.0000 0.0051 -0.1017 0.1292 0.1155 -0.0000
33 F :s -0.0128 -0.0000 0.0351 -0.1347 -0.0322 -0.2040 0.0000
34 F :s 0.0562 0.0000 0.0632 -0.5391 0.0614 -0.4871 -0.0000
35 F :s -0.2413 -0.0000 -0.4486 3.4999 0.0751 3.9258 0.0000
36 F :pz 0.0673 -0.0000 -0.0636 -0.0641 -0.1282 -0.0680 0.0000
37 F :pz 0.0089 0.0000 0.0337 -0.0798 0.0164 -0.0059 -0.0000
38 F :pz -0.0471 0.0000 -0.1505 0.3895 -0.0814 0.0410 -0.0000
39 F :pz 0.1478 0.0000 0.1309 -1.2999 0.0826 -1.0573 -0.0000
43 F :dxx -0.0003 0.0003 0.0025 -0.0113 -0.0019 -0.0156 0.0000
44 F :dyy -0.0003 -0.0003 0.0025 -0.0113 -0.0019 -0.0156 -0.0000
45 F :dzz -0.0017 -0.0000 0.0027 -0.0072 -0.0036 -0.0142 0.0000
46 F :dxx 0.0069 0.0024 0.0339 -0.1987 -0.0098 -0.2365 0.0041
47 F :dyy 0.0069 -0.0024 0.0339 -0.1987 -0.0098 -0.2365 -0.0041
48 F :dzz -0.0104 -0.0000 0.0392 -0.1484 -0.0341 -0.2147 0.0000
52 F :fxxz 0.0040 0.0003 0.0144 -0.0397 0.0065 -0.0061 0.0001
53 F :fyyz 0.0040 -0.0003 0.0144 -0.0397 0.0065 -0.0061 -0.0001
54 F :fzzz 0.0057 -0.0000 0.0152 -0.0423 0.0094 -0.0051 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.0204 -0.0152 0.0647 -0.0250 0.1064 -0.0293 -0.0000
2 Li :px -0.0443 -0.1654 -0.3080 0.1073 1.6546 -0.1701 0.0000
3 Li :px -0.0353 0.4989 2.0829 -0.8171 -2.7117 0.1854 -0.0000
4 Li :px 0.0038 -1.2456 -1.2968 0.3178 0.9414 -0.0520 -0.0000
5 Li :dxz -0.0205 0.1159 -0.1778 -0.8430 0.2623 1.3984 -0.0000
6 Li :dxz 0.0258 -0.5022 0.7516 3.7959 -1.3178 -6.4316 0.0000
7 Li :dxz -0.0385 0.2644 -0.5216 -1.7933 0.3386 1.4513 -0.0000
8 Li :fxxx 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 -0.0809
9 Li :fxyy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 0.2428
10 Li :fxzz -0.0053 0.0102 0.0266 -0.0564 -0.0753 -0.1410 -0.0000
11 Li :fxxx 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 0.2623
12 Li :fxyy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 -0.7870
13 Li :fxzz -0.0047 -0.0212 -0.0593 0.1314 0.1889 0.5852 0.0000
14 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 -0.0074
15 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 0.0221
16 Li :g500 -0.0046 0.0398 -0.0585 -0.2929 0.0944 0.4926 -0.0000
17 F :px -0.9210 0.0577 -0.0822 0.1853 -0.0838 0.0301 -0.0000
18 F :px 0.0054 -0.0009 -0.0001 0.0420 -0.0038 -0.0193 -0.0000
19 F :px 0.0139 0.0049 0.0020 -0.2133 0.0146 0.0722 0.0000
20 F :px -0.0597 0.0059 -0.0140 0.1495 -0.0447 -0.1848 -0.0000
23 F :dxz 0.0085 0.0030 -0.0023 -0.0223 -0.0095 0.0126 0.0000
27 F :fxxx -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 0.0000
28 F :fxyy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 -0.0001
29 F :fxzz -0.0032 -0.0007 -0.0006 0.0250 0.0001 -0.0014 -0.0000
Orbital 8 9 10 11
1 Li :px -0.1006 0.3268 0.0048 -0.0549
2 Li :px -0.4496 -0.2947 -0.6600 0.0254
3 Li :px -0.3147 2.3574 -0.1056 -0.0251
4 Li :px 0.0934 -0.6378 0.0322 -0.0001
5 Li :dxz 1.4318 0.1360 -0.7088 -3.0028
6 Li :dxz -6.6197 -0.9629 1.9056 11.4234
7 Li :dxz 0.8884 0.1300 -0.8143 -1.2109
8 Li :fxxx -0.0858 0.1593 0.0264 -0.0269
9 Li :fxyy -0.0858 0.1593 0.0264 -0.0269
10 Li :fxzz 0.2387 0.2385 -0.1291 0.2127
11 Li :fxxx 0.2744 -0.4371 0.0788 0.0273
12 Li :fxyy 0.2744 -0.4371 0.0788 0.0273
13 Li :fxzz -0.8422 -0.6854 -0.5673 0.1431
14 Li :g500 0.4839 0.0552 -0.2399 -1.0333
15 Li :g500 0.4839 0.0552 -0.2399 -1.0333
16 Li :g500 0.4931 0.0605 -0.3031 -1.0371
17 F :px 0.2827 0.0605 -0.3614 0.2271
18 F :px 0.1625 0.0422 0.8768 -0.4086
19 F :px -0.6789 -0.1665 -3.9737 1.8337
20 F :px 1.0550 0.2886 3.2980 -1.3265
23 F :dxz 0.0361 0.0124 -0.0827 0.0225
24 F :fxxx 0.0016 0.0000 0.0171 -0.0073
25 F :fxyy 0.0016 0.0000 0.0171 -0.0073
26 F :fxzz 0.0033 0.0012 0.0153 -0.0062
27 F :fxxx 0.0684 0.0167 0.4027 -0.1817
28 F :fxyy 0.0684 0.0167 0.4027 -0.1817
29 F :fxzz 0.0608 0.0131 0.4101 -0.1911
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.0204 -0.0152 0.0647 -0.0250 0.1064 -0.0293 -0.0000
2 Li :py -0.0443 -0.1654 -0.3080 0.1073 1.6546 -0.1701 0.0000
3 Li :py -0.0353 0.4989 2.0829 -0.8171 -2.7117 0.1854 -0.0000
4 Li :py 0.0038 -1.2456 -1.2968 0.3178 0.9414 -0.0520 -0.0000
5 Li :dyz -0.0205 0.1159 -0.1778 -0.8430 0.2623 1.3984 -0.0000
6 Li :dyz 0.0258 -0.5022 0.7516 3.7959 -1.3178 -6.4316 0.0000
7 Li :dyz -0.0385 0.2644 -0.5216 -1.7933 0.3386 1.4513 -0.0000
8 Li :fxxy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 0.2428
9 Li :fyyy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 -0.0809
10 Li :fyzz -0.0053 0.0102 0.0266 -0.0564 -0.0753 -0.1410 -0.0000
11 Li :fxxy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 -0.7870
12 Li :fyyy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 0.2623
13 Li :fyzz -0.0047 -0.0212 -0.0593 0.1314 0.1889 0.5852 0.0000
14 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 0.0221
15 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 -0.0074
16 Li :g500 -0.0046 0.0398 -0.0585 -0.2929 0.0944 0.4926 -0.0000
17 F :py -0.9210 0.0577 -0.0822 0.1853 -0.0838 0.0301 -0.0000
18 F :py 0.0054 -0.0009 -0.0001 0.0420 -0.0038 -0.0193 -0.0000
19 F :py 0.0139 0.0049 0.0020 -0.2133 0.0146 0.0722 0.0000
20 F :py -0.0597 0.0059 -0.0140 0.1495 -0.0447 -0.1848 -0.0000
23 F :dyz 0.0085 0.0030 -0.0023 -0.0223 -0.0095 0.0126 0.0000
27 F :fxxy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 -0.0001
28 F :fyyy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 0.0000
29 F :fyzz -0.0032 -0.0007 -0.0006 0.0250 0.0001 -0.0014 -0.0000
Orbital 8 9 10 11
1 Li :py -0.1006 0.3268 0.0048 -0.0549
2 Li :py -0.4496 -0.2947 -0.6600 0.0254
3 Li :py -0.3147 2.3574 -0.1056 -0.0251
4 Li :py 0.0934 -0.6378 0.0322 -0.0001
5 Li :dyz 1.4318 0.1360 -0.7088 -3.0028
6 Li :dyz -6.6197 -0.9629 1.9056 11.4234
7 Li :dyz 0.8884 0.1300 -0.8143 -1.2109
8 Li :fxxy -0.0858 0.1593 0.0264 -0.0269
9 Li :fyyy -0.0858 0.1593 0.0264 -0.0269
10 Li :fyzz 0.2387 0.2385 -0.1291 0.2127
11 Li :fxxy 0.2744 -0.4371 0.0788 0.0273
12 Li :fyyy 0.2744 -0.4371 0.0788 0.0273
13 Li :fyzz -0.8422 -0.6854 -0.5673 0.1431
14 Li :g500 0.4839 0.0552 -0.2399 -1.0333
15 Li :g500 0.4839 0.0552 -0.2399 -1.0333
16 Li :g500 0.4931 0.0605 -0.3031 -1.0371
17 F :py 0.2827 0.0605 -0.3614 0.2271
18 F :py 0.1625 0.0422 0.8768 -0.4086
19 F :py -0.6789 -0.1665 -3.9737 1.8337
20 F :py 1.0550 0.2886 3.2980 -1.3265
23 F :dyz 0.0361 0.0124 -0.0827 0.0225
24 F :fxxy 0.0016 0.0000 0.0171 -0.0073
25 F :fyyy 0.0016 0.0000 0.0171 -0.0073
26 F :fyzz 0.0033 0.0012 0.0153 -0.0062
27 F :fxxy 0.0684 0.0167 0.4027 -0.1817
28 F :fyyy 0.0684 0.0167 0.4027 -0.1817
29 F :fyzz 0.0608 0.0131 0.4101 -0.1911
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7934 1.6869 0.7805 3.0984 0.0877 0.0000 0.2563
2 Li :dxy -3.5573 -7.8126 -3.6934 -11.5292 -0.3371 -0.0000 -0.9440
3 Li :dxy 1.7937 1.6770 0.7192 1.4502 0.0386 0.0000 0.1002
4 Li :fxyz 0.0312 -0.1504 0.3625 -0.1533 0.2697 -0.0000 1.5434
5 Li :fxyz -0.0969 0.5796 -1.1398 0.0838 -0.2043 -0.0000 -1.0205
6 Li :g500 0.2711 0.5885 0.2710 1.0741 0.1383 -0.2887 0.0785
7 Li :g500 0.2711 0.5885 0.2710 1.0741 0.1383 0.2887 0.0785
8 Li :g500 0.2700 0.5796 0.3008 1.0837 -0.6018 0.0000 0.1599
10 F :dxy 0.0006 -0.0001 -0.0044 0.0006 -0.0044 -0.0000 0.0121
11 F :dxy 0.0049 -0.0082 -0.0012 0.0038 -0.0425 0.0000 0.1174
13 F :fxyz 0.0006 -0.0002 0.0063 0.0006 -0.0282 -0.0000 0.0082
Orbital 8 9 10
1 Li :dxy -0.8249 -0.0808 0.1414
2 Li :dxy 9.9249 0.6468 -0.4390
3 Li :dxy -0.9600 -0.0533 0.0422
4 Li :fxyz 0.0244 -0.3785 0.2450
5 Li :fxyz -0.0075 -0.0315 -0.1311
6 Li :g500 -1.0976 -0.0333 0.0299
7 Li :g500 -1.0976 -0.0333 0.0299
8 Li :g500 -1.0803 -0.4499 0.1374
9 F :dxy -0.0010 0.0021 -0.0275
10 F :dxy -0.0058 0.1214 -0.0265
11 F :dxy -0.0517 1.2243 -0.0090
12 F :fxyz 0.0011 -0.0003 -0.0932
13 F :fxyz -0.0072 0.0099 1.0529
14 F :g500 0.0009 -0.0269 -0.0188
15 F :g500 0.0009 -0.0269 -0.0188
16 F :g500 0.0013 -0.0263 -0.0197
Total CPU time used in SIRIUS : 2.92 seconds
Total wall time used in SIRIUS : 1.15 seconds
Date and time (Linux) : Wed Jan 22 22:05:03 2020
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1024
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4520
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 : -107.2953002423382856
Iter. 1: Coupled cluster CC2 energy : -107.2951093683126231
Iter. 2: Coupled cluster CC2 energy : -107.2986090548295124
Iter. 3: Coupled cluster CC2 energy : -107.2999512414347407
Iter. 4: Coupled cluster CC2 energy : -107.2998653215598068
Iter. 5: Coupled cluster CC2 energy : -107.2998455006689369
Iter. 6: Coupled cluster CC2 energy : -107.2998910127458316
Iter. 7: Coupled cluster CC2 energy : -107.2998987919626330
Iter. 8: Coupled cluster CC2 energy : -107.2998954989781879
Iter. 9: Coupled cluster CC2 energy : -107.2998953189773914
Iter. 10: Coupled cluster CC2 energy : -107.2998950222661847
Iter. 11: Coupled cluster CC2 energy : -107.2998948856565846
Iter. 12: Coupled cluster CC2 energy : -107.2998949320854649
Iter. 13: Coupled cluster CC2 energy : -107.2998949419983461
CC2 energy converged to within 0.10D-07 is -107.299894941998
Final 2-norm of the CC vector function: 1.30066837D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9861008374
Total MP2 energy: -107.2953002423
Total CC2 energy: -107.2998949420
+--------------------------------------------+
! 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.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2076481003 5.6503922378
2 0.2546600674 6.9296529380
3 0.2587948898 7.0421671780
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.092246841696848
@@ 1 2 -107.045234874561629
@@ 1 3 -107.041100052194693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4517 %
Double Excitation Contribution : 8.5483 %
||T1||/||T2|| : 3.2708
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 | | 0.841271 |
| 1 1 | 2 2 | 58 | | -0.402370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.062712 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.077842 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.062285 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.077842 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.062285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.191261
Printed all double excitations greater than 0.058475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6691 %
Double Excitation Contribution : 8.3309 %
||T1||/||T2|| : 3.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.572595 |
| 2 2 | 2 1 | 114 | | -0.319476 |
| 3 3 | 1 1 | 144 | | -0.572595 |
| 3 3 | 2 1 | 145 | | 0.319476 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067680 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.067680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5259 %
Double Excitation Contribution : 9.4741 %
||T1||/||T2|| : 3.0911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.590430 |
| 2 2 | 2 1 | 114 | | -0.297039 |
| 3 3 | 1 1 | 144 | | 0.590430 |
| 3 3 | 2 1 | 145 | | -0.297039 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.068586 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.068586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.190290
Printed all double excitations greater than 0.061560
--------------------------
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.144
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2064770719 5.6185269347
2 0.2510143073 6.8304467571
3 0.2538600196 6.9078825291
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.093417870074020
@@ 1 2 -107.048880634734985
@@ 1 3 -107.046034922390120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6749 %
Double Excitation Contribution (+/-): 1.2018 % / 2.1232 %
||T1||/||T2|| : 5.3921
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 | | 0.856602 |
| 1 1 | 2 2 | 58 | | -0.417438 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.039529 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.039529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0960 %
Double Excitation Contribution (+/-): 1.1705 % / 1.7334 %
||T1||/||T2|| : 5.7824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.572306 |
| 2 2 | 2 1 | 114 | | -0.337004 |
| 3 3 | 1 1 | 144 | | 0.572306 |
| 3 3 | 2 1 | 145 | | -0.337004 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.006839 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008005 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008781 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | 0.007112 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.008273 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008935 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.010483 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.010960 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008971 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009493 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007551 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008236 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.013217 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.013811 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.007660 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.008031 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.017275 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018349 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009203 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009762 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010653 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011194 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.006903 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007180 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | 0.006975 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.012469 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.013473 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007152 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007702 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014292 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015157 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008293 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008733 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007131 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.006839 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008005 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008781 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.007112 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008273 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.008935 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010483 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.010960 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.008971 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009493 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007551 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008236 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.013217 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013811 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007660 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008031 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017275 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018349 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009203 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009762 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010653 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011194 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.006903 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007180 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.006975 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.012469 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013473 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007152 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007702 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014292 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015157 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008293 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008733 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007131 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010618 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027761 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011285 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023685 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019101 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010638 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007982 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007448 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012592 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013333 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009922 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.026324 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022308 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.009215 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.026847 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.024103 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011840 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009740 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018975 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.020622 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.015080 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016664 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008118 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009180 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007095 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022308 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.009215 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017300 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.015495 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.010906 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008720 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010619 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011549 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007464 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008573 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.026847 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.024103 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.015495 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.010906 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009573 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.011840 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009740 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.008720 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018975 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020622 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010619 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011549 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015080 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.016664 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007464 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008573 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008118 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009180 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007095 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.010618 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.027761 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011285 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023685 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.019101 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010638 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007982 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007448 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012592 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013333 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.006816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9542 %
Double Excitation Contribution (+/-): 0.9194 % / 2.1265 %
||T1||/||T2|| : 5.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.583922 |
| 2 2 | 2 1 | 114 | | 0.330542 |
| 3 3 | 1 1 | 144 | | 0.583922 |
| 3 3 | 2 1 | 145 | | -0.330542 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.007081 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.008172 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.009022 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | -0.007279 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.008466 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.006984 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007886 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.010491 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.011453 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009098 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009814 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.007731 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.008535 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.013354 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.014308 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007347 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008128 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017598 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018901 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008955 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009732 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.010837 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.011505 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007165 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.007157 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.012742 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013822 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007014 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007629 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014617 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015523 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008155 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008621 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.006981 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007280 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.007081 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008172 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009022 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.007279 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008466 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.006984 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.007886 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010491 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011453 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009098 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009814 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007731 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008535 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.013354 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.014308 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007347 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008128 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017598 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018901 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008955 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009732 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010837 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011505 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007165 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.007157 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.012742 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013822 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007014 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007629 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014617 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015523 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008155 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008621 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.006981 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007280 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011215 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028887 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011710 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024355 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.019576 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010893 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008153 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.007610 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012783 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013277 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009785 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.029396 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.009079 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.024702 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023426 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.029696 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.009409 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013113 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019878 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020925 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.015908 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.016653 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008705 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009033 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.009079 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.024702 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.018866 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010360 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.016551 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.009463 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010886 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011257 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.007818 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.007955 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.023426 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.029696 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010360 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.016551 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.009784 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.009409 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013113 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.009463 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019878 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020925 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010886 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011257 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015908 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.016653 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007818 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007955 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008705 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009033 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011215 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.028887 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011710 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024355 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.019576 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010893 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008153 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007610 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012783 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013277 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.006981
*******************************************************************************
--------------------------
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. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1924100700 5.2357443402
2 0.2705198006 7.3612182297
3 0.2728221829 7.4238692386
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.107484872013515
@@ 2 2 -107.029375141430577
@@ 2 3 -107.027072759145511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2493 %
Double Excitation Contribution : 8.7507 %
||T1||/||T2|| : 3.2292
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 | | 0.839167 |
| 1 2 | 2 1 | 64 | | -0.400606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061603 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.089931 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.069716 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.077781 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.061274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.191049
Printed all double excitations greater than 0.059163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5971 %
Double Excitation Contribution : 8.4029 %
||T1||/||T2|| : 3.3016
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 | | 0.805282 |
| 2 1 | 2 2 | 33 | | -0.458688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.077350 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059671 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.075752 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059158 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.060937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.191413
Printed all double excitations greater than 0.057976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5421 %
Double Excitation Contribution : 8.4579 %
||T1||/||T2|| : 3.2899
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 | | -0.198764 |
| 1 2 | 2 1 | 64 | | -0.289501 |
| 1 2 | 3 1 | 65 | | -0.795846 |
| 1 2 | 4 1 | 66 | | -0.293189 |
| 1 2 | 7 1 | 69 | | -0.246795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.074850 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.087503 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.065322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191355
Printed all double excitations greater than 0.058165
*******************************************************************************
--------------------------
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. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1920006173 5.2246025654
2 0.2696965156 7.3388155065
3 0.2707907278 7.3685905346
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.107894324717691
@@ 2 2 -107.030198426381304
@@ 2 3 -107.029104214200615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7617 %
Double Excitation Contribution (+/-): 1.0398 % / 2.1986 %
||T1||/||T2|| : 5.4663
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 | | 0.858573 |
| 1 2 | 2 1 | 64 | | -0.415436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.044996 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.036392 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.039736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8130 %
Double Excitation Contribution (+/-): 1.0774 % / 2.1096 %
||T1||/||T2|| : 5.5116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 65 | | -0.205495 |
| 2 1 | 1 2 | 32 | | 0.788995 |
| 2 1 | 2 2 | 33 | | -0.459406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037172 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.196787
Printed all double excitations greater than 0.035704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8406 %
Double Excitation Contribution (+/-): 1.0246 % / 2.1348 %
||T1||/||T2|| : 5.5364
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 | | -0.213183 |
| 1 2 | 2 1 | 64 | | -0.285834 |
| 1 2 | 3 1 | 65 | | -0.773554 |
| 1 2 | 4 1 | 66 | | -0.302190 |
| 1 2 | 7 1 | 69 | | -0.267512 |
| 2 1 | 1 2 | 32 | | -0.215264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.036233 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.040563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035549
*******************************************************************************
--------------------------
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. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1924100700 5.2357443402
2 0.2705198006 7.3612182297
3 0.2728221829 7.4238692386
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.107484872013501
@@ 3 2 -107.029375141430577
@@ 3 3 -107.027072759145497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2493 %
Double Excitation Contribution : 8.7507 %
||T1||/||T2|| : 3.2292
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 | | 0.839167 |
| 1 3 | 2 1 | 80 | | -0.400606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.077781 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.061274 |
| 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061603 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.089931 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.069716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.191049
Printed all double excitations greater than 0.059163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5971 %
Double Excitation Contribution : 8.4029 %
||T1||/||T2|| : 3.3016
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 | | 0.805282 |
| 3 1 | 2 2 | 33 | | -0.458688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.075752 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059158 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.077350 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059671 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.060937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.191413
Printed all double excitations greater than 0.057976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5421 %
Double Excitation Contribution : 8.4579 %
||T1||/||T2|| : 3.2899
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 | | -0.198764 |
| 1 3 | 2 1 | 80 | | -0.289501 |
| 1 3 | 3 1 | 81 | | -0.795846 |
| 1 3 | 4 1 | 82 | | -0.293189 |
| 1 3 | 7 1 | 85 | | -0.246795 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.074850 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.087503 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.065322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191355
Printed all double excitations greater than 0.058165
*******************************************************************************
--------------------------
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. 79
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1920006173 5.2246025654
2 0.2696965156 7.3388155065
3 0.2707907278 7.3685905346
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.107894324717662
@@ 3 2 -107.030198426381304
@@ 3 3 -107.029104214200629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7617 %
Double Excitation Contribution (+/-): 1.0398 % / 2.1986 %
||T1||/||T2|| : 5.4663
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 | | 0.858573 |
| 1 3 | 2 1 | 80 | | -0.415436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.039736 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.044996 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.036392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8130 %
Double Excitation Contribution (+/-): 1.0774 % / 2.1096 %
||T1||/||T2|| : 5.5116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 81 | | -0.205495 |
| 3 1 | 1 2 | 32 | | 0.788995 |
| 3 1 | 2 2 | 33 | | -0.459406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037032 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.196787
Printed all double excitations greater than 0.035704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8406 %
Double Excitation Contribution (+/-): 1.0246 % / 2.1348 %
||T1||/||T2|| : 5.5364
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 | | -0.213183 |
| 1 3 | 2 1 | 80 | | -0.285834 |
| 1 3 | 3 1 | 81 | | -0.773554 |
| 1 3 | 4 1 | 82 | | -0.302190 |
| 1 3 | 7 1 | 85 | | -0.267512 |
| 3 1 | 1 2 | 32 | | -0.215264 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.036233 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.040563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035549
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2546601992 6.9296565233
2 0.2558860007 6.9630122788
3 0.3211752636 8.7396234963
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.045234742802776
@@ 4 2 -107.044008941307212
@@ 4 3 -106.978719678406961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3351 %
Double Excitation Contribution : 8.6649 %
||T1||/||T2|| : 3.2467
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 | | 0.571548 |
| 2 3 | 2 1 | 65 | | -0.318893 |
| 3 2 | 1 1 | 33 | | 0.571556 |
| 3 2 | 2 1 | 34 | | -0.318898 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.062105 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.062105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.191139
Printed all double excitations greater than 0.058872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5918 %
Double Excitation Contribution : 8.4082 %
||T1||/||T2|| : 3.3005
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 | | -0.574711 |
| 2 3 | 2 1 | 65 | | 0.316421 |
| 3 2 | 1 1 | 33 | | 0.574869 |
| 3 2 | 2 1 | 34 | | -0.316509 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.061755 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.061738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.191407
Printed all double excitations greater than 0.057994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0100 %
Double Excitation Contribution : 8.9900 %
||T1||/||T2|| : 3.1817
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 | | 0.338853 |
| 2 3 | 2 1 | 65 | | 0.555886 |
| 3 2 | 1 1 | 33 | | 0.338993 |
| 3 2 | 2 1 | 34 | | 0.556121 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018640 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.013496 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.017173 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.016196 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.030321 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.040399 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.059597 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027101 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.013808 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012401 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.012380 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023195 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021907 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.040684 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.014206 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.029542 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.025357 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.012691 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.046020 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.036365 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.020680 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012133 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015172 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.014175 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.026910 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.036504 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.052652 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024434 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.013970 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012160 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012551 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.016836 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.024199 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012391 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016753 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020641 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018595 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035874 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.025907 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022508 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.015065 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.021919 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.018861 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015786 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.027657 |
| 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | -0.012534 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.036012 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.022767 |
| 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.012995 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.026835 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.029957 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | 0.014025 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.040724 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.031744 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018056 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.013648 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.012616 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.013962 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.012153 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012544 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.016830 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.024191 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023191 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.021895 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.040663 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.014199 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.029533 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.025347 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.012685 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.015060 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.021909 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.018852 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015779 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.027644 |
| 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | -0.012528 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.035996 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.022756 |
| 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.012989 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.026822 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.029943 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.040384 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.059570 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027089 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.046000 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.036348 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.020671 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012128 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015166 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.014169 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012387 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016747 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018631 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.013490 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.017165 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | 0.014019 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.026901 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.012378 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020637 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.018586 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035855 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.025900 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022499 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.016190 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.036490 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.052628 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024423 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.040705 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.031729 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018048 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.013642 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.012612 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.030309 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.013805 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.190798
Printed all double excitations greater than 0.011993
*******************************************************************************
--------------------------
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. 64
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2538585497 6.9078425305
2 0.2556811961 6.9574392621
3 0.3209903125 8.7345907200
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.046036392310540
@@ 4 2 -107.044213745907086
@@ 4 3 -106.978904629540125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9541 %
Double Excitation Contribution (+/-): 0.9194 % / 2.1265 %
||T1||/||T2|| : 5.6419
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 | | 0.583902 |
| 2 3 | 2 1 | 65 | | -0.330592 |
| 3 2 | 1 1 | 33 | | 0.583905 |
| 3 2 | 2 1 | 34 | | -0.330593 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007080 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014616 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015522 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007279 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007146 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009835 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015563 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007775 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008171 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009021 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (+) 23547 | 0.007277 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008464 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015584 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019010 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031093 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013206 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024054 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.019326 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010686 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007902 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007501 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012981 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009553 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009035 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010365 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013778 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007245 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.006983 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007885 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010490 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011451 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009097 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.009813 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007731 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008534 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013355 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014309 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017600 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018903 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010838 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011506 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.007157 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012742 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013822 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013807 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009075 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016900 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023426 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027487 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009411 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011618 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019879 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021230 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.015908 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016902 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008704 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009240 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007089 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007348 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008130 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008958 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009734 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007167 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007016 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007631 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008157 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008624 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010887 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011559 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007821 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008192 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.006984 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.007886 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010490 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.011451 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009097 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009813 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007731 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008534 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.013355 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.014309 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.017600 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018903 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015585 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019010 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031092 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013206 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024054 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.019326 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010686 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007902 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007501 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007348 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008130 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008957 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.009734 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007166 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007016 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007630 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008157 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008624 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009835 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015563 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007775 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012980 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009553 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010838 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011506 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | 0.007157 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.012742 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013822 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014616 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015522 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007279 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009074 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023426 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010365 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009410 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015908 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007820 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008704 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.007080 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008171 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009021 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (+) 28941 | 0.007277 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.008464 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013808 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016900 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.027487 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011617 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021230 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.016902 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009240 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007089 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009036 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013778 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007245 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011559 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008191 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007146 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019879 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.006981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8234 %
Double Excitation Contribution (+/-): 0.9481 % / 2.2285 %
||T1||/||T2|| : 5.5209
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 | | -0.590640 |
| 2 3 | 2 1 | 65 | | 0.325376 |
| 3 2 | 1 1 | 33 | | 0.590736 |
| 3 2 | 2 1 | 34 | | -0.325426 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007179 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014814 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015733 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007376 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009532 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010993 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015879 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007989 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008280 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009144 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (+) 23547 | 0.007373 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008578 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.017931 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020366 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031982 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013637 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024462 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.019614 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010848 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008011 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007606 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012906 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009440 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009430 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010587 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013798 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007419 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008007 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010660 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011623 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009240 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.009958 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007845 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008672 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013555 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014513 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017861 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019176 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010984 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011658 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.007271 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012920 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014015 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014326 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009479 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017438 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024252 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028063 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009728 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011843 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020456 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021444 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.016212 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.017091 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008876 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009332 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007139 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007282 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008040 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008856 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009612 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007536 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008055 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008513 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011104 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011322 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007750 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008021 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.008007 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.010658 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011621 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009238 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009956 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007843 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008670 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.013553 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.014510 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017857 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019173 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.017930 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020363 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.031977 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013634 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024457 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.019611 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010846 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008010 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007605 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007281 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008039 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008855 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009611 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007535 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008053 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008512 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010991 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015876 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.007988 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012905 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009439 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010982 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011656 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | -0.007269 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012918 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014013 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014812 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015731 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007375 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009478 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.024248 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010585 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009726 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.016210 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007749 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008874 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007178 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.008279 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.009143 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (+) 28941 | -0.007372 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.008577 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014324 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017436 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028058 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011840 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021440 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.017089 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009331 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007138 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009429 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013795 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007418 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011321 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008020 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009531 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020452 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.007129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5544 %
Double Excitation Contribution (+/-): 1.1097 % / 2.3359 %
||T1||/||T2|| : 5.2936
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 | | 0.355076 |
| 2 3 | 2 1 | 65 | | 0.567732 |
| 3 2 | 1 1 | 33 | | 0.355077 |
| 3 2 | 2 1 | 34 | | 0.567729 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009159 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009777 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.007912 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.008755 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.008258 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.016969 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017805 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.030144 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012879 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010720 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.013804 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021462 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008132 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015515 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013261 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023420 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.018558 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.010509 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007778 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015227 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015815 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.023614 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.026600 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011517 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.008490 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008847 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011863 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012682 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008099 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008788 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009385 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023491 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012077 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018214 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018943 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009067 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012615 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013611 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010907 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011770 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007661 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.010178 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.011157 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | -0.008541 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.009606 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008047 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.012905 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.014086 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.017014 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.018356 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010861 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.011600 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.012544 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.013677 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.014374 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.015271 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.019168 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020718 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.015084 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.016197 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008512 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009169 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008488 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008845 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.011862 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012682 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010724 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.013806 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021459 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.008130 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015515 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013264 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.007660 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.010179 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.011158 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | -0.008541 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.009607 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008047 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.012904 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.014085 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.017011 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.018354 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010860 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.011599 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.012544 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.013677 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.014375 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.015272 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017808 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.030145 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012879 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023416 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.018558 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.010509 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007780 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008100 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008790 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009160 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009779 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.007913 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.008757 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023493 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015228 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.018211 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.023616 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009065 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010908 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.015085 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008512 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009389 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012078 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018940 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013611 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011772 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.008258 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015817 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.026601 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011517 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020716 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.016197 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009170 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.016970 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012615 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.019166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.007425
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 : -107.2998949419983461
Iter. 1: Coupled cluster CCSD energy : -107.2841456531591575
Iter. 2: Coupled cluster CCSD energy : -107.2877749126535747
Iter. 3: Coupled cluster CCSD energy : -107.2898809061091896
Iter. 4: Coupled cluster CCSD energy : -107.2896680994544880
Iter. 5: Coupled cluster CCSD energy : -107.2895802478042384
Iter. 6: Coupled cluster CCSD energy : -107.2895633073803765
Iter. 7: Coupled cluster CCSD energy : -107.2895531113648673
Iter. 8: Coupled cluster CCSD energy : -107.2895468303616582
Iter. 9: Coupled cluster CCSD energy : -107.2895475161024024
Iter. 10: Coupled cluster CCSD energy : -107.2895475536465852
Iter. 11: Coupled cluster CCSD energy : -107.2895476814131825
Iter. 12: Coupled cluster CCSD energy : -107.2895477179731074
Iter. 13: Coupled cluster CCSD energy : -107.2895476910380239
Iter. 14: Coupled cluster CCSD energy : -107.2895476663937160
Iter. 15: Coupled cluster CCSD energy : -107.2895476614372825
CCSD energy converged to within 0.10D-07 is -107.289547661437
Final 2-norm of the CC vector function: 1.38297405D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9861008374
Total RSTAR energy: -107.2998949420
Total CCSD energy: -107.2895476614
+--------------------------------------------+
! 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 0.2492194175 6.7816053225
2 0.2900009678 7.8913277566
3 0.3044937119 8.2856953853
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.040328243926567
@@ 1 2 -106.999546693618811
@@ 1 3 -106.985053949491316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2029 %
Double Excitation Contribution : 4.7971 %
||T1||/||T2|| : 4.4549
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 | | 0.832604 |
| 1 1 | 2 2 | 58 | | -0.435479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.047708 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.047152 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.045204 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.044844 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.045204 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.044844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0937 %
Double Excitation Contribution : 4.9063 %
||T1||/||T2|| : 4.4025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.545839 |
| 2 2 | 2 1 | 114 | | -0.356971 |
| 3 3 | 1 1 | 144 | | -0.545839 |
| 3 3 | 2 1 | 145 | | 0.356971 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.010697 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009088 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.014141 |
| 2 1 2 1 | 2 13 1 1 | 114 13 | 6454 | 0.009047 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.009573 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.013379 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.012002 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.010813 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.017253 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.012181 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.024326 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.015550 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.015692 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.011916 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009895 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.019387 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.012892 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.022871 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.015445 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.011326 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.010697 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009088 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.014141 |
| 3 1 3 1 | 2 13 1 1 | 145 13 | 10453 | -0.009047 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.009573 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.013379 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | -0.012002 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.010813 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.017253 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | -0.012181 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.024326 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.015550 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.015692 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | 0.011916 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009895 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.019387 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.012892 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022871 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.015445 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.011326 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.016576 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.032259 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.043548 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.020623 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.038572 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.031827 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.018774 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.011509 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.014870 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.013804 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.011334 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.014543 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.031757 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.017294 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.026532 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.019372 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.013000 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010402 |
| 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012845 |
| 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.013031 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015481 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | 7375 | 0.010248 |
| 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.009620 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.025959 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.010901 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.027920 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.024128 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.013649 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.011130 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.010405 |
| 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | -0.009097 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.013941 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.017869 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.014206 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009133 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.025959 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.013941 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.010901 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.027920 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.017869 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.024128 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.014206 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.013649 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.009133 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.011130 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.010405 |
| 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.009097 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.016576 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.032259 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.043548 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.020623 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.038572 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.031827 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.018774 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.011509 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.014870 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013804 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011334 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.014543 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.031757 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.017294 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.026532 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.019372 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.013000 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010402 |
| 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012845 |
| 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.013031 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015481 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | 11622 | -0.010248 |
| 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.009620 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.011016 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011068 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011068 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.011016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.195032
Printed all double excitations greater than 0.008860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9590 %
Double Excitation Contribution : 5.0410 %
||T1||/||T2|| : 4.3402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.594566 |
| 2 2 | 2 1 | 114 | | -0.314919 |
| 3 3 | 1 1 | 144 | | 0.594566 |
| 3 3 | 2 1 | 145 | | -0.314919 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.011444 |
| 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009813 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.015167 |
| 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.010277 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.014439 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.011982 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.011065 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.009002 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.017676 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.009395 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.025541 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.012431 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.016288 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.009621 |
| 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.010868 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020610 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.010688 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.024391 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012940 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.012235 |
| 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | -0.009139 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.011444 |
| 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009813 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.015167 |
| 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.010277 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | 0.014439 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.011982 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.011065 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.009002 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.017676 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | 0.009395 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.025541 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.012431 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.016288 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.009621 |
| 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.010868 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020610 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.010688 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.024391 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012940 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.012235 |
| 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | -0.009139 |
| 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.017896 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.032495 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.044009 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.020619 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.040223 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.034205 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.019899 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.012324 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015866 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.015133 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.012382 |
| 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.012662 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.025102 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.013942 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.021483 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.016367 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.010850 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.029034 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.026071 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.034710 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.016126 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.030837 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.026159 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.014783 |
| 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.009035 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.011830 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011391 |
| 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | -0.009800 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.026071 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.020243 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.019267 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.011030 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.016184 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.012062 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.034710 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.019267 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.009472 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.016126 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.011030 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.030837 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.016184 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.026159 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.012062 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.014783 |
| 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009035 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.011830 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011391 |
| 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | -0.009800 |
| 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.017896 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.032495 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.044009 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.020619 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.040223 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.034205 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.019899 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.012324 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015866 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.015133 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | -0.012382 |
| 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.012662 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.025102 |
| 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.013942 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.021483 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.016367 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.010850 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.011948 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011948 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011948 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.011948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194894
Printed all double excitations greater than 0.008981
--------------------------
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 0.2456650631 6.6848864187
2 0.2823555195 7.6832845260
3 0.2872639133 7.8168487147
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.043882598345988
@@ 1 2 -107.007192141896311
@@ 1 3 -107.002283748127979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3591 %
Double Excitation Contribution (+/-): 0.4760 % / 1.1649 %
||T1||/||T2|| : 7.7424
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 | | 0.827172 |
| 1 1 | 2 2 | 58 | | -0.446898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | 0.005472 |
| 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.006738 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006357 |
| 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | -0.006757 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.005744 |
| 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | 0.005524 |
| 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.008075 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.006708 |
| 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011224 |
| 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.006004 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.006146 |
| 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.010392 |
| 1 1 1 1 | 2 23 2 1 | 58 23 | (-) 1676 | 0.005616 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007573 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.009880 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.008739 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.008754 |
| 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.016155 |
| 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007664 |
| 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.022990 |
| 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.015811 |
| 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008459 |
| 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.018616 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023378 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | 0.005131 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.012073 |
| 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.005719 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | 0.006413 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.008801 |
| 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | 0.012170 |
| 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | -0.008963 |
| 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.010050 |
| 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.012786 |
| 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.006661 |
| 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | -0.005469 |
| 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.006223 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008799 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009966 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011359 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013066 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.019344 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.022554 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.009304 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.010757 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.018536 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.022364 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.014513 |
| 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.017682 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.008872 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.010384 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.005345 |
| 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.006126 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007399 |
| 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.009238 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006054 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006707 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | -0.006130 |
| 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.008245 |
| 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.005297 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.005900 |
| 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.007100 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.010024 |
| 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.012016 |
| 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.006075 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.009976 |
| 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012196 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007379 |
| 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.009163 |
| 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.005747 |
| 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.005180 |
| 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.006223 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008799 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009966 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011359 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013066 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.019344 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.022554 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.009304 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.010757 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.018536 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.022364 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.014513 |
| 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.017682 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.008872 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.010384 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.005345 |
| 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.006126 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007399 |
| 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.009238 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006054 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006707 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | -0.006130 |
| 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.008245 |
| 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.005297 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.005900 |
| 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.007100 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.010024 |
| 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.012016 |
| 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.006075 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.009976 |
| 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012196 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007379 |
| 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.009163 |
| 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.005747 |
| 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.005180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.005124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5117 %
Double Excitation Contribution (+/-): 0.5181 % / 0.9702 %
||T1||/||T2|| : 8.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.525648 |
| 2 2 | 2 1 | 114 | | -0.368360 |
| 2 2 | 3 1 | 115 | | 0.223346 |
| 3 3 | 1 1 | 144 | | 0.525648 |
| 3 3 | 2 1 | 145 | | -0.368360 |
| 3 3 | 3 1 | 146 | | 0.223346 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.004981 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005166 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006691 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.006394 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.005132 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.005749 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.005267 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.007406 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.008225 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.005594 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.006165 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.010101 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.011639 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006908 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007958 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006625 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007532 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.005530 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.006080 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007804 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009309 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005629 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006627 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009298 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011000 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006847 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007951 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.005472 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.004981 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005166 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006691 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006394 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.005132 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.005749 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.005267 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.007406 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.008225 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.005594 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.006165 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.010101 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.011639 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006908 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007958 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006625 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007532 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005530 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006080 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.007804 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009309 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005629 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006627 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009298 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011000 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006847 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007951 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005472 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.014948 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.006405 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016987 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.014983 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.008646 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005431 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007066 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006608 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | -0.005518 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008401 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.011473 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009636 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.006090 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005253 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005453 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005780 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.011344 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011157 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.014747 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.011933 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.006901 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.005044 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012206 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013156 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009825 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011472 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.005564 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.006491 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005319 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004977 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011157 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.010513 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011374 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006669 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.006343 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009056 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.008880 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006215 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007198 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.014747 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.011933 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011374 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006669 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010031 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.005939 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.006901 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.005044 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.006343 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012206 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013156 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009056 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.008880 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.005939 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009825 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011472 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006215 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007198 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.005564 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.006491 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005319 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004977 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014948 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.006405 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.016987 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.014983 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.008646 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005431 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007066 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006608 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.005518 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008401 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.011473 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009636 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006090 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005253 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005453 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.005780 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005323 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005323 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005323 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.004880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.3725 % / 1.1940 %
||T1||/||T2|| : 7.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.544628 |
| 2 2 | 2 1 | 114 | | 0.366589 |
| 2 2 | 3 1 | 115 | | -0.202247 |
| 3 3 | 1 1 | 144 | | 0.544628 |
| 3 3 | 2 1 | 145 | | -0.366589 |
| 3 3 | 3 1 | 146 | | 0.202247 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.005333 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.005241 |
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007057 |
| 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.006682 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.005101 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.006042 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005433 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007381 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008668 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.005225 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.006345 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.010233 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012192 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.006595 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.008070 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006674 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.007883 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.005277 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.006185 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.007963 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009711 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005448 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006677 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009492 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011458 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006634 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007998 |
| 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005674 |
| 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.005333 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005241 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007057 |
| 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006682 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.005101 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.006042 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.005433 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.007381 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.008668 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.005225 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.006345 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.010233 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.012192 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006595 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008070 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006674 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007883 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005277 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006185 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.007963 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009711 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005448 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006677 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009492 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011458 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006634 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007998 |
| 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005674 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.005031 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.015918 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.006784 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017810 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.015626 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.009015 |
| 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005653 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007349 |
| 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006872 |
| 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005715 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008746 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011652 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009684 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.006132 |
| 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005270 |
| 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005164 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.005352 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.013471 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.013145 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.011021 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.017507 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008245 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.011695 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.014999 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.009946 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.012241 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.005555 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.007058 |
| 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005600 |
| 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | 0.005198 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.013145 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.012082 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005999 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.013027 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007231 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.007737 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.010639 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.005859 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.007530 |
| 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.005069 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.011021 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.017507 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005999 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.013027 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010864 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.005395 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006460 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.008245 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007231 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.005395 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.011695 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.014999 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.007737 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010639 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006460 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009946 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012241 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.005859 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007530 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.005555 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007058 |
| 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005069 |
| 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005600 |
| 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.005198 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005031 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015918 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.006784 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017810 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015626 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009015 |
| 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005653 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007349 |
| 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006872 |
| 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.005715 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008746 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.011652 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009684 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006132 |
| 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005270 |
| 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005164 |
| 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.005352 |
| 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005522 |
| 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005467 |
| 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005467 |
| 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.005006
*******************************************************************************
--------------------------
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 0.2314333671 6.2976222708
2 0.3083176745 8.3897506991
3 0.3107071115 8.4547705872
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.058114294350119
@@ 2 2 -106.981229986953991
@@ 2 3 -106.978840549959855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0198 %
Double Excitation Contribution : 4.9802 %
||T1||/||T2|| : 4.3680
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 | | 0.832279 |
| 1 2 | 2 1 | 64 | | -0.431557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.057764 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.057160 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.047061 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.045772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2139 %
Double Excitation Contribution : 4.7861 %
||T1||/||T2|| : 4.4602
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 | | 0.757920 |
| 2 1 | 2 2 | 33 | | -0.510370 |
| 2 1 | 3 2 | 34 | | 0.252336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.009395 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 158 | 0.008863 |
| 2 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.011212 |
| 2 1 1 1 | 27 2 1 1 | 27 2 | 161 | -0.009083 |
| 2 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.009377 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.015040 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012120 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.020708 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.010718 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | 5417 | 0.018836 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.020962 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.025419 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.042935 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.019260 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.041138 |
| 2 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.008782 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.033583 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.018634 |
| 2 1 1 1 | 25 42 1 1 | 25 42 | 5519 | 0.010932 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | 5521 | 0.016360 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.012622 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | 5524 | -0.014772 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.018462 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.023474 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.041499 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.018369 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.040239 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.033304 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.018310 |
| 2 1 1 1 | 25 42 2 1 | 56 42 | 5550 | 0.010787 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | 5552 | 0.016064 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.012560 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | 5555 | -0.014658 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | 5630 | 0.013430 |
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.008785 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | 0.021865 |
| 2 1 1 1 | 5 43 1 1 | 5 43 | 5633 | 0.011275 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | 5635 | 0.028994 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.020907 |
| 2 1 1 1 | 11 43 1 1 | 11 43 | 5639 | 0.008996 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | 5640 | -0.023195 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029081 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | -0.014926 |
| 2 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.015575 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.018922 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | 0.028921 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.015033 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | 0.028443 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | 5689 | -0.020486 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | 0.013278 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.009823 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | 5809 | -0.014085 |
| 2 1 1 1 | 21 44 2 1 | 52 44 | 5814 | 0.010353 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.013018 |
| 2 1 1 1 | 1 46 1 1 | 1 46 | 6031 | 0.009155 |
| 2 1 1 1 | 5 46 1 1 | 5 46 | 6035 | 0.009814 |
| 2 1 1 1 | 5 46 2 1 | 36 46 | 6066 | 0.009163 |
| 1 1 2 1 | 24 1 1 1 | 86 1 | 86 | 0.010377 |
| 1 1 2 1 | 25 1 1 1 | 87 1 | 87 | 0.010053 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | 5425 | 0.013852 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.012370 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | 0.009231 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.020413 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | 5456 | -0.018973 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.015630 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.029760 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | 5459 | -0.014357 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.043148 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | 5464 | 0.027305 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | 5465 | -0.016907 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | 5466 | 0.033775 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | -0.041977 |
| 1 1 2 1 | 54 41 1 1 | 116 41 | 5476 | 0.009881 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | 5478 | 0.021408 |
| 1 1 2 1 | 19 42 1 1 | 81 42 | 5575 | 0.009967 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | 5581 | 0.013686 |
| 1 1 2 1 | 35 42 1 1 | 97 42 | 5591 | -0.012580 |
| 1 1 2 1 | 43 42 1 1 | 105 42 | 5599 | -0.009127 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.011928 |
| 1 1 2 1 | 8 43 1 1 | 70 43 | 5698 | 0.010069 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | 5712 | 0.012423 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | -0.016445 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | 0.027333 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.013790 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | 0.027390 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | 5720 | -0.020337 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | 0.012826 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | 5726 | -0.011523 |
| 1 1 2 1 | 39 43 1 1 | 101 43 | 5729 | 0.009941 |
| 1 1 2 1 | 31 44 1 1 | 93 44 | 5855 | -0.011619 |
| 1 1 2 1 | 32 44 1 1 | 94 44 | 5856 | 0.011504 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | 5857 | -0.015823 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | 5861 | -0.014340 |
| 1 1 2 1 | 39 44 1 1 | 101 44 | 5863 | 0.010562 |
| 1 1 2 1 | 22 45 1 1 | 84 45 | 5980 | 0.009255 |
| 1 1 2 1 | 25 45 1 1 | 87 45 | 5983 | 0.009856 |
| 1 1 2 1 | 28 45 1 1 | 90 45 | 5986 | -0.009685 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | 5990 | 0.010758 |
| 4 1 3 1 | 9 1 1 1 | 127 1 | 127 | 0.008870 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | 129 | 0.011235 |
| 4 1 3 1 | 12 1 1 1 | 130 1 | 130 | -0.009093 |
| 4 1 3 1 | 2 41 1 1 | 120 41 | 5480 | -0.010778 |
| 4 1 3 1 | 5 41 1 1 | 123 41 | 5483 | 0.011416 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.009510 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.015104 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | 5888 | -0.012960 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | 5892 | -0.012675 |
| 4 1 3 1 | 14 44 1 1 | 132 44 | 5894 | 0.010015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.008751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1409 %
Double Excitation Contribution : 4.8591 %
||T1||/||T2|| : 4.4249
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 | | -0.240281 |
| 1 2 | 2 1 | 64 | | -0.242544 |
| 1 2 | 3 1 | 65 | | -0.779780 |
| 1 2 | 4 1 | 66 | | -0.311084 |
| 1 2 | 7 1 | 69 | | -0.297680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | -0.047494 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.054646 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.052469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.195080
Printed all double excitations greater than 0.044087
*******************************************************************************
--------------------------
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 0.2290619442 6.2330925705
2 0.3058551517 8.3227420460
3 0.3070016985 8.3539411703
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.060485717274446
@@ 2 2 -106.983692509720143
@@ 2 3 -106.982545962963329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3460 %
Double Excitation Contribution (+/-): 0.4236 % / 1.2304 %
||T1||/||T2|| : 7.7110
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 | | 0.832037 |
| 1 2 | 2 1 | 64 | | -0.445080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.028197 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.028251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4061 %
Double Excitation Contribution (+/-): 0.4222 % / 1.1717 %
||T1||/||T2|| : 7.8575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 65 | | -0.301628 |
| 2 1 | 1 2 | 32 | | 0.692373 |
| 2 1 | 2 2 | 33 | | -0.485129 |
| 2 1 | 3 2 | 34 | | 0.246854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005153 |
| 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006896 |
| 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005560 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.005720 |
| 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009468 |
| 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005192 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005615 |
| 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.008611 |
| 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007623 |
| 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010280 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.014238 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.018852 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.005557 |
| 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.008321 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.014958 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.018506 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.012894 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.015270 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.007083 |
| 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.008399 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.005879 |
| 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007406 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005368 |
| 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005747 |
| 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006698 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007383 |
| 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008475 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009372 |
| 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010778 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.016366 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.019021 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.007305 |
| 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.008439 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.015296 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.018437 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.012645 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.015226 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007152 |
| 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.008388 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005883 |
| 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007352 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005232 |
| 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005750 |
| 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006692 |
| 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005900 |
| 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009655 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.013456 |
| 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.009630 |
| 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010915 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013765 |
| 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007136 |
| 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007273 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.008508 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012661 |
| 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.006561 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010535 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013115 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | -0.007965 |
| 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.009653 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.005227 |
| 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.006146 |
| 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006665 |
| 2 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | -0.005121 |
| 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006480 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.005679 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.005372 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.009058 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.006941 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.008341 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.006425 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.007835 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.005899 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.007117 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.005234 |
| 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006328 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.005344 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.008823 |
| 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008469 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.007332 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.013284 |
| 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.006417 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.019585 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.012388 |
| 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.007733 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.015416 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.019190 |
| 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.009815 |
| 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.006528 |
| 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | 0.005996 |
| 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005578 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.005131 |
| 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005957 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006822 |
| 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007882 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.011142 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.013089 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.005778 |
| 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.006603 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.010882 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.013100 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | -0.007869 |
| 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | 0.009722 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.005267 |
| 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.006133 |
| 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.005503 |
| 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.005897 |
| 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.006331 |
| 1 1 2 1 | 39 44 1 1 | 101 44 | (-) 5863 | -0.005102 |
| 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | -0.005204 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.006698 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.005367 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006201 |
| 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005173 |
| 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | -0.005230 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.006114 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.005276 |
| 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.006508 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.005104 |
| 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.006333 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.005804 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.010262 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.010017 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.005710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.005050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3932 %
Double Excitation Contribution (+/-): 0.4089 % / 1.1979 %
||T1||/||T2|| : 7.8254
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 | | -0.248219 |
| 1 2 | 2 1 | 64 | | -0.217833 |
| 1 2 | 3 1 | 65 | | -0.712383 |
| 1 2 | 4 1 | 66 | | -0.303211 |
| 1 2 | 7 1 | 69 | | -0.309070 |
| 2 1 | 1 2 | 32 | | -0.308864 |
| 2 1 | 2 2 | 33 | | 0.206083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.006151 |
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.008673 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.006910 |
| 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.008447 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.005100 |
| 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.006801 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007296 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.008492 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.006820 |
| 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.008232 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.005638 |
| 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.006782 |
| 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.005675 |
| 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005848 |
| 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.006070 |
| 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.006011 |
| 2 1 1 1 | 7 6 1 2 | 7 62 | (-) 8181 | -0.005206 |
| 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.005498 |
| 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.005453 |
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.009032 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.008670 |
| 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.007153 |
| 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | -0.006816 |
| 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005776 |
| 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.009274 |
| 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006135 |
| 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | 0.008816 |
| 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.021390 |
| 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.011687 |
| 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007315 |
| 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.009106 |
| 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.009509 |
| 2 1 1 1 | 10 29 1 2 | 10 85 | (-) 11266 | -0.007304 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007262 |
| 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008594 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.009174 |
| 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.010684 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.016399 |
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.019737 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.006825 |
| 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.008118 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.015163 |
| 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.018493 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.013999 |
| 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.016898 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.007014 |
| 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.008795 |
| 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.005410 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (+) 11294 | -0.005411 |
| 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | 0.006817 |
| 2 1 1 1 | 9 29 2 2 | 40 85 | (+) 11296 | 0.005968 |
| 2 1 1 1 | 9 29 2 2 | 40 85 | (-) 11296 | -0.007291 |
| 2 1 1 1 | 10 29 2 2 | 41 85 | (-) 11297 | -0.005812 |
| 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.006032 |
| 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.009461 |
| 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.009978 |
| 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.008171 |
| 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.005081 |
| 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.005705 |
| 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | -0.008635 |
| 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.009061 |
| 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | 0.009213 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | 0.005162 |
| 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | -0.008175 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.005333 |
| 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.007560 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | -0.006066 |
| 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | 0.007906 |
| 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.009211 |
| 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | -0.006821 |
| 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | -0.006482 |
| 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.010295 |
| 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.012035 |
| 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | -0.005255 |
| 2 1 1 1 | 13 54 1 2 | 13 110 | (+) 14619 | 0.006071 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.006079 |
| 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.008712 |
| 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.005560 |
| 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.006854 |
| 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.008563 |
| 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.005574 |
| 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.005581 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.006637 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.006875 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.005856 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.006575 |
| 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | 0.005367 |
| 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.006887 |
| 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.006908 |
| 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | 0.006642 |
| 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.007668 |
| 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.006886 |
| 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.006324 |
| 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.010699 |
| 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.016165 |
| 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.009200 |
| 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | -0.007804 |
| 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.012690 |
| 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.014707 |
| 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | 0.007202 |
| 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | -0.005991 |
| 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.007005 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.005930 |
| 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.008335 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.006360 |
| 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.008273 |
| 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.006397 |
| 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | -0.006993 |
| 1 1 2 1 | 50 33 1 2 | 112 89 | (-) 11904 | 0.005192 |
| 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | -0.005941 |
| 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.007628 |
| 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.006061 |
| 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.005614 |
| 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | 0.005402 |
| 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.010193 |
| 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.013186 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.023985 |
| 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.010475 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.023559 |
| 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.006668 |
| 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.005313 |
| 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | -0.006435 |
| 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.013402 |
| 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.005303 |
| 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | 0.005883 |
| 1 2 2 2 | 15 17 1 1 | 77 129 | (-) 17229 | 0.005164 |
| 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | 0.007164 |
| 2 3 1 3 | 31 24 1 1 | 31 167 | (-) 22275 | 0.005164 |
| 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | -0.007164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.005070
*******************************************************************************
--------------------------
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 0.2314333671 6.2976222708
2 0.3083176745 8.3897506991
3 0.3107071115 8.4547705872
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.058114294350077
@@ 3 2 -106.981229986953991
@@ 3 3 -106.978840549959813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0198 %
Double Excitation Contribution : 4.9802 %
||T1||/||T2|| : 4.3680
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 | | 0.832279 |
| 1 3 | 2 1 | 80 | | -0.431557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.045772 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.057764 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.057160 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.047061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2139 %
Double Excitation Contribution : 4.7861 %
||T1||/||T2|| : 4.4602
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 | | 0.757920 |
| 3 1 | 2 2 | 33 | | -0.510370 |
| 3 1 | 3 2 | 34 | | 0.252336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.009377 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 158 | 0.008870 |
| 3 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.011235 |
| 3 1 1 1 | 27 2 1 1 | 27 2 | 161 | -0.009093 |
| 3 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.009395 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.015040 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012120 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.020708 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.010718 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | 5417 | 0.018836 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.018462 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.023474 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.041499 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.018369 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.040239 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.033304 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.018310 |
| 3 1 1 1 | 25 42 1 1 | 25 42 | 5519 | 0.010787 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | 5521 | 0.016064 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.012560 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | 5524 | -0.014658 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.020962 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.025419 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.042935 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.019260 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.041138 |
| 3 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.008782 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.033583 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.018634 |
| 3 1 1 1 | 25 42 2 1 | 56 42 | 5550 | 0.010932 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | 5552 | 0.016360 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.012622 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | 5555 | -0.014772 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | 5630 | 0.013430 |
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.008785 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | 0.021865 |
| 3 1 1 1 | 5 43 1 1 | 5 43 | 5633 | 0.011275 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | 5635 | 0.028994 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.020907 |
| 3 1 1 1 | 11 43 1 1 | 11 43 | 5639 | 0.008996 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | 5640 | -0.023195 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029081 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | -0.014926 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.012423 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.016445 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | 0.027333 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.013790 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | 0.027390 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | 5689 | -0.020337 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | 0.012826 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.009823 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | 5809 | -0.014085 |
| 3 1 1 1 | 21 44 2 1 | 52 44 | 5814 | 0.010353 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.013018 |
| 3 1 1 1 | 5 46 1 1 | 5 46 | 6035 | 0.009163 |
| 3 1 1 1 | 1 46 2 1 | 32 46 | 6062 | 0.009155 |
| 3 1 1 1 | 5 46 2 1 | 36 46 | 6066 | 0.009814 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | 5425 | 0.013852 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.011523 |
| 4 1 2 1 | 8 43 1 1 | 70 43 | 5698 | 0.009941 |
| 1 1 3 1 | 8 1 1 1 | 86 1 | 86 | 0.010377 |
| 1 1 3 1 | 9 1 1 1 | 87 1 | 87 | 0.010053 |
| 1 1 3 1 | 49 1 1 1 | 127 1 | 127 | 0.008863 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | 129 | 0.011212 |
| 1 1 3 1 | 52 1 1 1 | 130 1 | 130 | -0.009083 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.012370 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | 0.009231 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.020413 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | 5456 | -0.018973 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.015630 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.029760 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | 5459 | -0.014357 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.043148 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | 5464 | 0.027305 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | 5465 | -0.016907 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | 5466 | 0.033775 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | -0.041977 |
| 1 1 3 1 | 38 41 1 1 | 116 41 | 5476 | 0.009881 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | 5478 | 0.021408 |
| 1 1 3 1 | 42 41 1 1 | 120 41 | 5480 | -0.010778 |
| 1 1 3 1 | 45 41 1 1 | 123 41 | 5483 | 0.011416 |
| 1 1 3 1 | 3 42 1 1 | 81 42 | 5575 | 0.009967 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | 5581 | 0.013686 |
| 1 1 3 1 | 19 42 1 1 | 97 42 | 5591 | -0.012580 |
| 1 1 3 1 | 27 42 1 1 | 105 42 | 5599 | -0.009127 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.009510 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.015104 |
| 1 1 3 1 | 6 43 1 1 | 84 43 | 5712 | 0.015575 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | -0.018922 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | 0.028921 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.015033 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | 0.028443 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | 5720 | -0.020486 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | 0.013278 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | 5726 | -0.011928 |
| 1 1 3 1 | 23 43 1 1 | 101 43 | 5729 | 0.010069 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | 5857 | -0.012960 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | 5861 | -0.012675 |
| 1 1 3 1 | 23 44 1 1 | 101 44 | 5863 | 0.010015 |
| 1 1 3 1 | 46 44 1 1 | 124 44 | 5886 | -0.011619 |
| 1 1 3 1 | 47 44 1 1 | 125 44 | 5887 | 0.011504 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | 5888 | -0.015823 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | 5892 | -0.014340 |
| 1 1 3 1 | 54 44 1 1 | 132 44 | 5894 | 0.010562 |
| 1 1 3 1 | 6 45 1 1 | 84 45 | 5980 | 0.009255 |
| 1 1 3 1 | 9 45 1 1 | 87 45 | 5983 | 0.009856 |
| 1 1 3 1 | 12 45 1 1 | 90 45 | 5986 | -0.009685 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | 5990 | 0.010758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.008751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1409 %
Double Excitation Contribution : 4.8591 %
||T1||/||T2|| : 4.4249
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 | | -0.240281 |
| 1 3 | 2 1 | 80 | | -0.242544 |
| 1 3 | 3 1 | 81 | | -0.779780 |
| 1 3 | 4 1 | 82 | | -0.311084 |
| 1 3 | 7 1 | 85 | | -0.297680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | -0.047494 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.054646 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.052469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.195080
Printed all double excitations greater than 0.044087
*******************************************************************************
--------------------------
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 0.2290619442 6.2330925705
2 0.3058551517 8.3227420460
3 0.3070016985 8.3539411703
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.060485717274403
@@ 3 2 -106.983692509720143
@@ 3 3 -106.982545962963286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3460 %
Double Excitation Contribution (+/-): 0.4236 % / 1.2304 %
||T1||/||T2|| : 7.7110
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 | | 0.832037 |
| 1 3 | 2 1 | 80 | | -0.445080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.028197 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.028251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4061 %
Double Excitation Contribution (+/-): 0.4222 % / 1.1717 %
||T1||/||T2|| : 7.8575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 81 | | -0.301628 |
| 3 1 | 1 2 | 32 | | 0.692373 |
| 3 1 | 2 2 | 33 | | -0.485129 |
| 3 1 | 3 2 | 34 | | 0.246854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005173 |
| 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006896 |
| 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005560 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.005720 |
| 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009468 |
| 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005192 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005615 |
| 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.008611 |
| 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008475 |
| 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010778 |
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.019021 |
| 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.008439 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.018437 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.015226 |
| 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.008388 |
| 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007352 |
| 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005750 |
| 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006692 |
| 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007623 |
| 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010280 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.014238 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.018852 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.005557 |
| 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.008321 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.014958 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.018506 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.012894 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.015270 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007083 |
| 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.008399 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005879 |
| 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007406 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005368 |
| 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005747 |
| 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006698 |
| 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005900 |
| 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009655 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.013456 |
| 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.009630 |
| 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010915 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013765 |
| 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007136 |
| 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005957 |
| 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007882 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013089 |
| 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.006603 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013100 |
| 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.009722 |
| 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.006133 |
| 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006665 |
| 3 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | -0.005121 |
| 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006480 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.005679 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.005372 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.006698 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.005367 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006201 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.009058 |
| 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006328 |
| 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005503 |
| 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005153 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.005344 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.008823 |
| 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008469 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.007332 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.013284 |
| 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.006417 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.019585 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.012388 |
| 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.007733 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.015416 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.019190 |
| 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.009815 |
| 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | -0.005230 |
| 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.006528 |
| 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | 0.005996 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.006114 |
| 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.007273 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.008508 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012661 |
| 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.006561 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010535 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.013115 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | -0.007965 |
| 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | 0.009653 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.005227 |
| 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.006146 |
| 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.005578 |
| 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.006508 |
| 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.006333 |
| 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.005897 |
| 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.006331 |
| 1 1 3 1 | 54 44 1 1 | 132 44 | (-) 5894 | -0.005102 |
| 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | -0.005204 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.008341 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.007835 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.007117 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.005804 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.010262 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.010017 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.005710 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.005234 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.015296 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.012645 |
| 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.007152 |
| 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.005883 |
| 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005232 |
| 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.005131 |
| 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006822 |
| 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.011142 |
| 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.005778 |
| 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.010882 |
| 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | 0.007869 |
| 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.005267 |
| 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007383 |
| 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009372 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.016366 |
| 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.007305 |
| 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.005276 |
| 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.005104 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.006425 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.006941 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.005899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.005050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3932 %
Double Excitation Contribution (+/-): 0.4089 % / 1.1979 %
||T1||/||T2|| : 7.8254
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 | | -0.248219 |
| 1 3 | 2 1 | 80 | | -0.217833 |
| 1 3 | 3 1 | 81 | | -0.712383 |
| 1 3 | 4 1 | 82 | | -0.303211 |
| 1 3 | 7 1 | 85 | | -0.309070 |
| 3 1 | 1 2 | 32 | | -0.308864 |
| 3 1 | 2 2 | 33 | | 0.206083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.008492 |
| 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.008232 |
| 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.006782 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.006151 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.008673 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.006910 |
| 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.008447 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.005100 |
| 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.006801 |
| 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.005675 |
| 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005848 |
| 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.005574 |
| 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.005581 |
| 3 1 1 1 | 7 6 1 2 | 7 62 | (-) 8181 | -0.005206 |
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.006875 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.006575 |
| 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | 0.005367 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.009032 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.008670 |
| 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.007153 |
| 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.006061 |
| 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | 0.008816 |
| 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.007668 |
| 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.006886 |
| 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.006324 |
| 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.010699 |
| 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.016165 |
| 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.009200 |
| 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | -0.007804 |
| 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.012690 |
| 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.014707 |
| 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.021390 |
| 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.011687 |
| 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007315 |
| 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.009106 |
| 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.009509 |
| 3 1 1 1 | 11 50 1 2 | 11 106 | (-) 14081 | -0.007304 |
| 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.008335 |
| 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.008273 |
| 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.006397 |
| 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.006032 |
| 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.009461 |
| 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.009978 |
| 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.008171 |
| 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.005081 |
| 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.005705 |
| 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | -0.008635 |
| 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.009061 |
| 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | 0.009213 |
| 4 1 2 1 | 7 38 1 2 | 69 94 | (-) 12531 | 0.005164 |
| 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.005614 |
| 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | 0.005402 |
| 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | 0.007202 |
| 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | -0.005991 |
| 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | -0.006993 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.006079 |
| 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.008712 |
| 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.005560 |
| 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.006854 |
| 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.008563 |
| 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.006070 |
| 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.006011 |
| 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | -0.007164 |
| 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.005498 |
| 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.005453 |
| 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.006887 |
| 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.006908 |
| 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | 0.006642 |
| 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | -0.006816 |
| 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005776 |
| 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.009274 |
| 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006135 |
| 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008594 |
| 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.010684 |
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.019737 |
| 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.008118 |
| 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.018493 |
| 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.016898 |
| 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.008795 |
| 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.005410 |
| 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | 0.006817 |
| 1 1 3 1 | 35 49 1 2 | 113 105 | (-) 14049 | -0.007291 |
| 1 1 3 1 | 36 49 1 2 | 114 105 | (-) 14050 | -0.005812 |
| 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.010193 |
| 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.013186 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.023985 |
| 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.010475 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.023559 |
| 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.007005 |
| 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.006668 |
| 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.005313 |
| 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | -0.006435 |
| 1 1 3 1 | 4 54 1 2 | 82 110 | (-) 14688 | 0.005192 |
| 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | -0.005941 |
| 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | -0.008175 |
| 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.007560 |
| 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | 0.007906 |
| 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.009211 |
| 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.010295 |
| 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.013402 |
| 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.005303 |
| 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | -0.006821 |
| 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.007628 |
| 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | -0.006482 |
| 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.012035 |
| 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | -0.005255 |
| 1 2 3 2 | 39 18 1 1 | 117 130 | (+) 17403 | 0.006071 |
| 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | 0.005883 |
| 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | -0.007164 |
| 3 3 1 3 | 16 7 2 1 | 47 150 | (-) 20013 | -0.005164 |
| 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.006820 |
| 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.005638 |
| 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.007296 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.006637 |
| 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.005856 |
| 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.015163 |
| 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.006360 |
| 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.005333 |
| 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.007014 |
| 4 1 1 2 | 13 52 2 1 | 29 114 | (+) 33967 | -0.005968 |
| 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007262 |
| 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.016399 |
| 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.005930 |
| 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | -0.005162 |
| 3 1 2 2 | 11 49 1 1 | 43 111 | (+) 33699 | 0.005411 |
| 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.009174 |
| 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.006825 |
| 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.013999 |
| 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | 0.006066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.005070
*******************************************************************************
--------------------------
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 0.2900011241 7.8913320096
2 0.2912411946 7.9250760448
3 0.3643737755 9.9151148017
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.999546537324591
@@ 4 2 -106.998306466810547
@@ 4 3 -106.925173885916976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9572 %
Double Excitation Contribution : 5.0428 %
||T1||/||T2|| : 4.3394
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 | | 0.545453 |
| 2 3 | 2 1 | 65 | | -0.356696 |
| 3 2 | 1 1 | 33 | | 0.545452 |
| 3 2 | 2 1 | 34 | | -0.356695 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011061 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011009 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011009 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011061 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.010689 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009081 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022855 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011319 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.009040 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012544 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015418 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024963 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.012429 |
| 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | 0.009136 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013680 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012430 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.009922 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014130 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.009566 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013369 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017732 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021973 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.038130 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.017316 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037035 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031521 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018372 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011385 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014673 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013768 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.011320 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024526 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.019167 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012385 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010160 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011341 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013643 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020699 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.010818 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011985 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010457 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.011993 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010806 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.017241 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.024310 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.015681 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009888 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019373 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015385 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018619 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.031329 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.014186 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029410 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.024395 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014028 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011308 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010425 |
| 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | -0.009099 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.012172 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015538 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.011907 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012882 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015434 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019841 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014386 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.009732 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.011993 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010806 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017241 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.024310 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017732 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.021973 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.038130 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.017316 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037035 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.031521 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018372 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011385 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014673 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013768 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.011320 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.012172 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.015538 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.011907 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012882 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015434 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015418 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.024963 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.012429 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024526 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.019167 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.012385 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010160 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.015681 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009888 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.019373 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022855 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.011319 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.009040 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011341 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011985 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010457 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.010689 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009081 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014130 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.009566 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013369 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015385 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.018619 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.031329 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.014186 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029410 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.024395 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014028 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011308 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010425 |
| 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | -0.009099 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.013643 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.020699 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.010818 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019841 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014386 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.009732 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012544 |
| 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | 0.009136 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013680 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012430 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.009922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.194892
Printed all double excitations greater than 0.008983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1750 %
Double Excitation Contribution : 4.8250 %
||T1||/||T2|| : 4.4413
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 | | -0.547841 |
| 2 3 | 2 1 | 65 | | 0.355654 |
| 3 2 | 1 1 | 33 | | 0.547841 |
| 3 2 | 2 1 | 34 | | -0.355654 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011128 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011128 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011128 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.011128 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.010709 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009087 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022964 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011372 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.008995 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009091 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.013209 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023651 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.011741 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011270 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011542 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.009588 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014176 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.009596 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013423 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015225 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.020381 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037360 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.016835 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.036857 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031556 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018324 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011374 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014651 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013785 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.011314 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024038 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018974 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012199 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010025 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011021 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013209 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020326 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.010551 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011270 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010181 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012041 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010850 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.017315 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.024426 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.015751 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009942 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019469 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015225 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018451 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.031226 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.014131 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029477 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.024540 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014079 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011372 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010494 |
| 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | -0.009169 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.012146 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015509 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.011894 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012866 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015411 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019693 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014398 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.009669 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012041 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010850 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017315 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.024426 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.015225 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.020381 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037360 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.016835 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.036857 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.031556 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.018324 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011374 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014651 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013785 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.011314 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012146 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.015509 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.011894 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012866 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015411 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.013209 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023651 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.011741 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.024038 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.018974 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012199 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010025 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.015751 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009942 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.019469 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022964 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011372 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.008995 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011021 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011270 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010181 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.010709 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009087 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014176 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.009596 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013423 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.015225 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.018451 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031226 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.014131 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.029477 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.024540 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.014079 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011372 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010494 |
| 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.009169 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.013209 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020326 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.010551 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019693 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.014398 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.009669 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.009091 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011270 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011542 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | -0.009588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.008786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1330 %
Double Excitation Contribution : 4.8670 %
||T1||/||T2|| : 4.4211
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 | | 0.400360 |
| 2 3 | 2 1 | 65 | | 0.526209 |
| 3 2 | 1 1 | 33 | | 0.400417 |
| 3 2 | 2 1 | 34 | | 0.526284 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.010655 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010634 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010633 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.010654 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016427 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.010278 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.013602 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.009382 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.012964 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014436 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.022064 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.036197 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.017280 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.012086 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012579 |
| 4 1 1 1 | 7 11 1 2 | 7 67 | 24167 | 0.008903 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.009867 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.010602 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.010000 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012905 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.013641 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027800 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.011026 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.026757 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.024712 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.013127 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.010246 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010917 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.035752 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.030093 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.017909 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011089 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014324 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013214 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | -0.011023 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011459 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.019069 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029437 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.014448 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.010390 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.011703 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.018279 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.009861 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009197 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.014136 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.011057 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.010353 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022514 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.020727 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019584 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.009723 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.011663 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.010451 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.016876 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.023466 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.015689 |
| 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.009145 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.018987 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022413 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | 0.011165 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028387 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.023111 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013790 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.011109 |
| 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009988 |
| 2 1 3 1 | 12 7 1 2 | 75 63 | 23859 | -0.008887 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.011702 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018276 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012904 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.013639 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027796 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.011024 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.026753 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.024709 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.013125 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.010244 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010915 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.011661 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.010450 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.016873 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.023463 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.015687 |
| 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.009144 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.018984 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022410 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022062 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036192 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.017278 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.035747 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.030088 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017906 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011087 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014322 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013213 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | -0.011022 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.009859 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009196 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.014134 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016425 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.010277 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.013600 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.009381 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | 0.011163 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011458 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.009866 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.010389 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.010600 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.009998 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011055 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.010352 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.022511 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.020724 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019581 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.009722 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.012962 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.019066 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029432 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.014446 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028383 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.023108 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013788 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.011107 |
| 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009987 |
| 2 2 3 2 | 17 8 1 1 | 80 120 | 29222 | -0.008886 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014434 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.012084 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012577 |
| 2 2 3 2 | 11 12 1 1 | 74 124 | 29592 | 0.008902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.008825
*******************************************************************************
--------------------------
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 0.2872621138 7.8167997485
2 0.2908910805 7.9155489544
3 0.3637704627 9.8986978246
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.002285547604842
@@ 4 2 -106.998656580950168
@@ 4 3 -106.925777198741713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.3725 % / 1.1940 %
||T1||/||T2|| : 7.9269
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 | | 0.544625 |
| 2 3 | 2 1 | 65 | | -0.366591 |
| 2 3 | 3 1 | 66 | | 0.202233 |
| 3 2 | 1 1 | 33 | | 0.544626 |
| 3 2 | 2 1 | 34 | | -0.366591 |
| 3 2 | 3 1 | 35 | | 0.202234 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005467 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005522 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005522 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005467 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005332 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009493 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011459 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005674 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006630 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012060 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.005925 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006069 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006422 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.005501 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005241 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007057 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006682 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007480 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010025 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018465 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008327 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018325 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015717 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009128 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005675 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007321 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006871 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | 0.005669 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012372 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009843 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006290 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005208 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005451 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006000 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009714 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.005035 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.005200 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.005102 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006041 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.005433 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007381 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008668 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010233 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012191 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006674 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.007882 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007964 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009711 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005990 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008149 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011021 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014960 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.006703 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011697 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014484 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009947 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012149 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.005555 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.006945 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005626 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005198 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.005225 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.006345 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006595 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008071 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005277 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006186 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005448 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006678 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006634 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007999 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007736 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009921 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.005858 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007373 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.005102 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.006041 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.005433 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.007381 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008668 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.010233 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012191 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007480 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010025 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018465 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.008327 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018325 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015717 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009128 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005675 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007321 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006871 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.005669 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.005225 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.006345 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006595 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008071 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005277 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.006186 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005448 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006678 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006634 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007999 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006630 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012060 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.005925 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012372 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009843 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.006290 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005208 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.006674 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007882 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007964 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009711 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009493 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011459 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005674 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011021 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006000 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.005200 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009947 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.005858 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.005555 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.005332 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005241 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007057 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006682 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005990 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008149 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014960 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.006703 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014484 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012149 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.006945 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005626 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005198 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005451 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009714 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.005035 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009921 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007373 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006069 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006422 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.005501 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011697 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.005006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3650 %
Double Excitation Contribution (+/-): 0.3838 % / 1.2512 %
||T1||/||T2|| : 7.7565
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 | | -0.556119 |
| 2 3 | 2 1 | 65 | | 0.361630 |
| 3 2 | 1 1 | 33 | | 0.556118 |
| 3 2 | 2 1 | 34 | | -0.361630 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005607 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005607 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005607 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005607 |
| 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005453 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009654 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011661 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005774 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006231 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007640 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012520 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.006188 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006707 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006269 |
| 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.005136 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005354 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007203 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006813 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008945 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011094 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019341 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008778 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018860 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016092 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009368 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005814 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007497 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007032 |
| 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | 0.005797 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012394 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009746 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006266 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005172 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005579 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006172 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009723 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.005197 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006151 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.005531 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007513 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008818 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010419 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012415 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006777 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008008 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008102 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009888 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006222 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008444 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011587 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015393 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.006888 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012235 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014784 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010293 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012365 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.005768 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007071 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005711 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005287 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.005140 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.006235 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006468 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007919 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005181 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006073 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005340 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006556 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006502 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007847 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007964 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009806 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.005863 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007198 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.005197 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.006151 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.005531 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007513 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008818 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010419 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012415 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008945 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011094 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019341 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.008778 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018860 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.016092 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009368 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005814 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007497 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007032 |
| 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.005797 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.005140 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.006235 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.006468 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007919 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.005181 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.006073 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005340 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006556 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006502 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007847 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.007641 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012520 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.006188 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012394 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009746 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006266 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005172 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.006777 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008008 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008102 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009888 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009654 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011661 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005774 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011587 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006172 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.010293 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.005863 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.005768 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005453 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.005354 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007203 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.006813 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.006222 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008444 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015393 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.006888 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014784 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.012365 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007071 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005711 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005287 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.005579 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009723 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009806 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007198 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006231 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006707 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006269 |
| 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | 0.005136 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012235 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.005115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3398 %
Double Excitation Contribution (+/-): 0.4266 % / 1.2336 %
||T1||/||T2|| : 7.6964
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 | | 0.419873 |
| 2 3 | 2 1 | 65 | | 0.523270 |
| 3 2 | 1 1 | 33 | | 0.419877 |
| 3 2 | 2 1 | 34 | | 0.523276 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005265 |
| 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | -0.005301 |
| 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | 0.005301 |
| 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005265 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007106 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008600 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.006767 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.006452 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008469 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009207 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017818 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007897 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005958 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006206 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005553 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.005237 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005767 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.008510 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014693 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.006324 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014160 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012916 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.006935 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.005394 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005715 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017592 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.014976 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008824 |
| 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005489 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007095 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006559 |
| 3 1 2 1 | 12 7 1 2 | 44 63 | (-) 23828 | 0.005488 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007367 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007299 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011604 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014448 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.006367 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.005384 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.006126 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008188 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009552 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.005178 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006095 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007398 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011141 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007110 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010853 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011943 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.005795 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.009488 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011029 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008639 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010220 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.005164 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.005834 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.005244 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.007036 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.008441 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.009741 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.011711 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.006582 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007834 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007717 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009469 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009225 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011176 |
| 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | -0.005566 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011179 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013914 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009417 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.011522 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005363 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006775 |
| 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005488 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.005384 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.006126 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008188 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009552 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005767 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.008510 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014693 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.006324 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.014160 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012916 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.006935 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.005394 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005715 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.005834 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.005244 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007036 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008441 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009741 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011711 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.006582 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007834 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007717 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009469 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009225 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011176 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009207 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017818 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.007897 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017592 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.014975 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008824 |
| 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005488 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007095 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006559 |
| 4 2 1 2 | 1 9 2 1 | 17 121 | (-) 29253 | 0.005488 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.005178 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.006095 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007398 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007106 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008599 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.006767 |
| 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | -0.005566 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011141 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007367 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010853 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011604 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.005795 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008639 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009417 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005363 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005553 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.005237 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007110 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011943 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.011028 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010220 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.005164 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.006452 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007299 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014447 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.006366 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013914 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.011522 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006775 |
| 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005488 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008469 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005958 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006206 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.009488 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.005154
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 : -107.2895476614372825
Iter. 1: Coupled cluster CC3 energy : -107.3010467382277966
Iter. 2: Coupled cluster CC3 energy : -107.3003327033777623
Iter. 3: Coupled cluster CC3 energy : -107.3004506720647981
Iter. 4: Coupled cluster CC3 energy : -107.3005445089187759
Iter. 5: Coupled cluster CC3 energy : -107.3005580950510023
Iter. 6: Coupled cluster CC3 energy : -107.3005475984724910
Iter. 7: Coupled cluster CC3 energy : -107.3005480385849637
Iter. 8: Coupled cluster CC3 energy : -107.3005492733474142
Iter. 9: Coupled cluster CC3 energy : -107.3005489683738887
Iter. 10: Coupled cluster CC3 energy : -107.3005490667096495
Iter. 11: Coupled cluster CC3 energy : -107.3005491005205414
Iter. 12: Coupled cluster CC3 energy : -107.3005490670998228
Iter. 13: Coupled cluster CC3 energy : -107.3005490658561882
CC3 energy converged to within 0.10D-07 is -107.300549065856
Final 2-norm of the CC vector function: 2.11145480D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9861008374
Total RSTAR energy: -107.2895476614
Total CC3 energy: -107.3005490659
+--------------------------------------------+
! 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= 0.304494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2439832291 6.6391213881
2 0.2877378511 7.8297452167
3 0.2983201751 8.1177049025
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.056565836746316
@@ 1 2 -107.012811214805183
@@ 1 3 -107.002228890744789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2044 %
Double Excitation Contribution : 9.7956 %
||T1||/||T2|| : 3.0346
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 | | 0.811753 |
| 1 1 | 2 2 | 58 | | -0.424476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.067155 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.084245 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.066317 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.084245 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.066317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.189952
Printed all double excitations greater than 0.062596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0724 %
Double Excitation Contribution : 8.9276 %
||T1||/||T2|| : 3.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.533534 |
| 2 2 | 2 1 | 114 | | -0.351415 |
| 3 3 | 1 1 | 144 | | -0.533534 |
| 3 3 | 2 1 | 145 | | 0.351415 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067415 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.067415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9085
Printed all single excitations greater than 0.190864
Printed all double excitations greater than 0.059758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4483 %
Double Excitation Contribution : 10.5517 %
||T1||/||T2|| : 2.9116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.568534 |
| 2 2 | 2 1 | 114 | | -0.319695 |
| 3 3 | 1 1 | 144 | | 0.568534 |
| 3 3 | 2 1 | 145 | | -0.319695 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.069804 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.189154
Printed all double excitations greater than 0.064967
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= 0.298320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244008 6.639784
2 0.287750 7.830075
3 0.298353 8.118587
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.002196475657058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2352 %
Double Excitation Contribution : 9.7648 %
||T1||/||T2|| : 3.0399
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 | | 0.811895 |
| 1 1 | 2 2 | 58 | | -0.424539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.067070 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.084029 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.066232 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.084029 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.066232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.189984
Printed all double excitations greater than 0.062497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0932 %
Double Excitation Contribution : 8.9068 %
||T1||/||T2|| : 3.1980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.533631 |
| 2 2 | 2 1 | 114 | | -0.351411 |
| 3 3 | 1 1 | 144 | | -0.533631 |
| 3 3 | 2 1 | 145 | | 0.351411 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067307 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.067307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9086
Printed all single excitations greater than 0.190886
Printed all double excitations greater than 0.059689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4823 %
Double Excitation Contribution : 10.5177 %
||T1||/||T2|| : 2.9168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.568650 |
| 2 2 | 2 1 | 114 | | -0.319741 |
| 3 3 | 1 1 | 144 | | 0.568650 |
| 3 3 | 2 1 | 145 | | -0.319741 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.069669 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.189190
Printed all double excitations greater than 0.064862
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= 0.287750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244051 6.640978
2 0.287769 7.830598
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.012779871745281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2869 %
Double Excitation Contribution : 9.7131 %
||T1||/||T2|| : 3.0488
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 | | 0.812137 |
| 1 1 | 2 2 | 58 | | -0.424648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.066931 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.083665 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.066085 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.083665 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.066085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.190039
Printed all double excitations greater than 0.062332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1282 %
Double Excitation Contribution : 8.8718 %
||T1||/||T2|| : 3.2049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.533770 |
| 2 2 | 2 1 | 114 | | -0.351440 |
| 3 3 | 1 1 | 144 | | -0.533770 |
| 3 3 | 2 1 | 145 | | 0.351440 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067118 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.067118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9088
Printed all single excitations greater than 0.190922
Printed all double excitations greater than 0.059571
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244233 6.645908
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244233 6.645909
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.056316397773642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4893 %
Double Excitation Contribution : 9.5107 %
||T1||/||T2|| : 3.0846
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 | | 0.812894 |
| 1 1 | 2 2 | 58 | | -0.425179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.066380 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.082206 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.065481 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.082206 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.065481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.190252
Printed all double excitations greater than 0.061679
--------------------------
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= 0.287264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2416980624 6.5769388382
2 0.2819036174 7.6709876436
3 0.2859073076 7.7799335952
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.058851003478480
@@ 1 2 -107.018645448442982
@@ 1 3 -107.014641758269519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2731 %
Double Excitation Contribution (+/-): 1.3281 % / 2.3988 %
||T1||/||T2|| : 5.0825
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 | | 0.824461 |
| 1 1 | 2 2 | 58 | | -0.441989 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.039294 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.042365 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.039294 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.042365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0497 %
Double Excitation Contribution (+/-): 1.2514 % / 1.6989 %
||T1||/||T2|| : 5.7354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.526859 |
| 2 2 | 2 1 | 114 | | -0.366950 |
| 2 2 | 3 1 | 115 | | 0.213846 |
| 3 3 | 1 1 | 144 | | 0.526859 |
| 3 3 | 2 1 | 145 | | -0.366950 |
| 3 3 | 3 1 | 146 | | 0.213846 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007824 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.009621 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.007695 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.010322 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.010693 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.006930 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.007470 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008975 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009698 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.012744 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.013329 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.009155 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.009552 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015966 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017484 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010476 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011514 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.009513 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.010357 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007724 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008162 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010495 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012113 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007360 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008396 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011413 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013151 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008307 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009387 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007824 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.009621 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.007695 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010322 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.010693 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.006930 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007470 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.008975 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009698 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012744 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013329 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009155 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009552 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015966 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017484 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010476 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011514 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.009513 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010357 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007724 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008162 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010495 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012113 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007360 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008396 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011413 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013151 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008307 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009387 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008162 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024187 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010254 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023051 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017956 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010430 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007671 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013356 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015314 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011365 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007284 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.025688 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023960 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007473 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.027964 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.021647 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013358 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009042 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018688 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019356 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.012421 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.014373 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007281 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008203 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023960 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007473 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021113 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020479 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011828 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.011328 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013317 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012805 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007521 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008842 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.027964 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.021647 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020479 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011828 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015290 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007873 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007429 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013358 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009042 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.011328 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007873 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018688 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019356 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013317 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012805 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007429 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012421 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014373 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007521 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008842 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007281 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008203 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008162 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024187 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010254 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023051 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017956 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010430 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007671 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013356 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015314 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011365 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.006871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8964 %
Double Excitation Contribution (+/-): 0.7985 % / 2.3052 %
||T1||/||T2|| : 5.5875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.542041 |
| 2 2 | 2 1 | 114 | | 0.364558 |
| 3 3 | 1 1 | 144 | | 0.542041 |
| 3 3 | 2 1 | 145 | | -0.364558 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.008212 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.007378 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007806 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.010422 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.011188 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.007655 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009276 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009963 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007301 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.012810 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.013978 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.008751 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.009830 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016235 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018215 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.010164 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011688 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.009585 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.010804 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007444 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008328 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010694 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012573 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007176 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008475 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011593 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013647 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008067 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009474 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008212 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007378 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.007806 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010422 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011188 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007655 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009276 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009963 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007301 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012810 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013978 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008751 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009830 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016235 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018215 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010164 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011688 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.009585 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010804 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007444 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008328 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010694 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012573 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007176 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008475 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011593 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013647 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008067 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009474 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008740 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025538 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.010786 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024033 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.018621 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010821 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007944 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013841 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015567 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011435 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.007346 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.027812 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007572 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025881 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021281 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.030756 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.008799 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.014757 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018055 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021652 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.012775 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.014983 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007226 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008867 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007572 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025881 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022428 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011350 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.021911 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.012080 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011734 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014892 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.007422 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008914 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.021281 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.030756 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011350 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.021911 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.015653 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008288 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007771 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008799 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014757 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.012080 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008288 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018055 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021652 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011734 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014892 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007771 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012775 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014983 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007422 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008914 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007226 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008867 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008740 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025538 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010786 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024033 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.018621 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010821 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007944 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013841 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015567 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011435 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.007047
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= 0.285907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241681 6.576480
2 0.281901 7.670918
3 0.285914 7.780102
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.014635556008542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2732 %
Double Excitation Contribution (+/-): 1.3281 % / 2.3987 %
||T1||/||T2|| : 5.0826
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 | | 0.824456 |
| 1 1 | 2 2 | 58 | | -0.441990 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.039293 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.042364 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.039293 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.042364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0513 %
Double Excitation Contribution (+/-): 1.2504 % / 1.6983 %
||T1||/||T2|| : 5.7370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.526872 |
| 2 2 | 2 1 | 114 | | -0.366943 |
| 2 2 | 3 1 | 115 | | 0.213862 |
| 3 3 | 1 1 | 144 | | 0.526872 |
| 3 3 | 2 1 | 145 | | -0.366943 |
| 3 3 | 3 1 | 146 | | 0.213862 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007822 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.009616 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.007691 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.010317 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.010687 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.006927 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.007466 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008973 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009695 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.012740 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.013323 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.009152 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.009548 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015962 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017479 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010472 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011510 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.009511 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.010354 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007722 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008160 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010493 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012112 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007357 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008394 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011412 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013150 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008306 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009385 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007822 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.009616 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.007691 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010317 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.010687 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.006927 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007466 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.008973 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009695 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012740 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013323 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009152 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009548 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015962 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017479 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010472 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011510 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.009511 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010354 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007722 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008160 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010493 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012112 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007357 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008394 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011412 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013150 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008306 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009385 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008157 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024178 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010251 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023046 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017954 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010430 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007673 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013348 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015311 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011364 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007284 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.025674 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023947 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007471 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.027952 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.021637 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013351 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009039 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018680 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019352 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.012417 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.014371 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007278 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008204 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023947 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007471 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021100 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020469 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011822 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.011322 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013311 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012802 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007518 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008840 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.027952 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.021637 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020469 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011822 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015286 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007870 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007425 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013351 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009039 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.011322 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007870 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018680 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019352 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013311 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012802 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007425 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012417 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014371 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007518 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008840 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007278 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008204 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008157 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024178 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010251 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023046 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017954 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010430 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007673 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013348 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015311 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011364 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197029
Printed all double excitations greater than 0.006869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8983 %
Double Excitation Contribution (+/-): 0.7979 % / 2.3038 %
||T1||/||T2|| : 5.5893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.542071 |
| 2 2 | 2 1 | 114 | | 0.364531 |
| 3 3 | 1 1 | 144 | | 0.542071 |
| 3 3 | 2 1 | 145 | | -0.364531 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.008211 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.007372 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007801 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.010417 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.011182 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.007650 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009271 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009960 |
| 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007299 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.012806 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.013972 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.008747 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.009825 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016231 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018211 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.010159 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011684 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.009583 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.010802 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007442 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008325 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010692 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012572 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007173 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008472 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011592 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013646 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008065 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009472 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008211 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007372 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.007801 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010417 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011182 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007650 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009271 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009960 |
| 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007299 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012806 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013972 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008747 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009825 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016231 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018211 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010159 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011684 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.009583 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010802 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007442 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008325 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010692 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012572 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007173 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008472 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011592 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013646 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008065 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009472 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008741 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025528 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.010782 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024029 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.018620 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010821 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007945 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013834 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015561 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011432 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.007344 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.027794 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007567 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025865 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021270 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.030745 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.008793 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.014749 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018049 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021647 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.012772 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.014982 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007223 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008864 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007567 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025865 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022413 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011341 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.021902 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.012074 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011728 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014887 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.007419 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008912 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.021270 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.030745 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011341 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.021902 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.015651 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008285 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007769 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008793 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014749 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.012074 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008285 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018049 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021647 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011728 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014887 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007769 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012772 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014982 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007419 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008912 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007223 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008864 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008741 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025528 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010782 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024029 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.018620 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010821 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007945 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013834 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015561 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011432 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.007045
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= 0.281901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241727 6.577718
2 0.281909 7.671143
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.018639743080627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2845 %
Double Excitation Contribution (+/-): 1.3235 % / 2.3921 %
||T1||/||T2|| : 5.0906
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 | | 0.824522 |
| 1 1 | 2 2 | 58 | | -0.441991 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.039207 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.042275 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.039207 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.042275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.196249
Printed all double excitations greater than 0.038551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0565 %
Double Excitation Contribution (+/-): 1.2477 % / 1.6959 %
||T1||/||T2|| : 5.7422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.526904 |
| 2 2 | 2 1 | 114 | | -0.366933 |
| 2 2 | 3 1 | 115 | | 0.213864 |
| 3 3 | 1 1 | 144 | | 0.526904 |
| 3 3 | 2 1 | 145 | | -0.366933 |
| 3 3 | 3 1 | 146 | | 0.213864 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007820 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.009598 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.007679 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.010299 |
| 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.010670 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.006916 |
| 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.007456 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008958 |
| 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009681 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.012724 |
| 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.013308 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.009143 |
| 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.009538 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015947 |
| 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017463 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010463 |
| 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011501 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.009504 |
| 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.010347 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007717 |
| 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008155 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010488 |
| 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012106 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007354 |
| 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008390 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011408 |
| 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013146 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008303 |
| 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009382 |
| 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007820 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.009598 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.007679 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010299 |
| 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.010670 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.006916 |
| 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007456 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.008958 |
| 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009681 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012724 |
| 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013308 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009143 |
| 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009538 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015947 |
| 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017463 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010463 |
| 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011501 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.009504 |
| 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010347 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007717 |
| 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008155 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010488 |
| 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012106 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007354 |
| 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008390 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011408 |
| 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013146 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008303 |
| 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009382 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008146 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024146 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010240 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023033 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017948 |
| 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010427 |
| 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007672 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013332 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015302 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011360 |
| 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007281 |
| 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.025621 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023903 |
| 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007458 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.027910 |
| 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.021605 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013332 |
| 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009027 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018665 |
| 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019338 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.012412 |
| 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.014365 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007275 |
| 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008200 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023903 |
| 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007458 |
| 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021065 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020443 |
| 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011805 |
| 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.011307 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013300 |
| 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012793 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007515 |
| 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008837 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.027910 |
| 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.021605 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020443 |
| 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011805 |
| 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015274 |
| 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007862 |
| 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007422 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013332 |
| 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009027 |
| 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.011307 |
| 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007862 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018665 |
| 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019338 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013300 |
| 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012793 |
| 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007422 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012412 |
| 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014365 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007515 |
| 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008837 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007275 |
| 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008200 |
| 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008146 |
| 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024146 |
| 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010240 |
| 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023033 |
| 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017948 |
| 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010427 |
| 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007672 |
| 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013332 |
| 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015302 |
| 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011360 |
| 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.006863
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241847 6.580984
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241848 6.581024
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.058700883359506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3692 %
Double Excitation Contribution (+/-): 1.2843 % / 2.3465 %
||T1||/||T2|| : 5.1519
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 | | 0.824737 |
| 1 1 | 2 2 | 58 | | -0.442194 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.038472 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.041597 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.038472 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.041597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038109
*******************************************************************************
--------------------------
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= 0.310707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2274027047 6.1879423669
2 0.3049951929 8.2993413762
3 0.3083116608 8.3895870582
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.073146361196976
@@ 2 2 -106.995553872957217
@@ 2 3 -106.992237405063705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1507 %
Double Excitation Contribution : 9.8493 %
||T1||/||T2|| : 3.0254
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 | | 0.810336 |
| 1 2 | 2 1 | 64 | | -0.421639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.093335 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.076880 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.083989 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.189895
Printed all double excitations greater than 0.062767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8721 %
Double Excitation Contribution : 9.1279 %
||T1||/||T2|| : 3.1552
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 | | 0.745601 |
| 2 1 | 2 2 | 33 | | -0.505325 |
| 2 1 | 3 2 | 34 | | 0.242439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.076074 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.075012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.190654
Printed all double excitations greater than 0.060425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8223 %
Double Excitation Contribution : 9.1777 %
||T1||/||T2|| : 3.1458
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 | | -0.228244 |
| 1 2 | 2 1 | 64 | | -0.241485 |
| 1 2 | 3 1 | 65 | | -0.768930 |
| 1 2 | 4 1 | 66 | | -0.316267 |
| 1 2 | 7 1 | 69 | | -0.291894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.076834 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.086746 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.069968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190601
Printed all double excitations greater than 0.060589
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= 0.308312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227414 6.188242
2 0.305004 8.299585
3 0.308319 8.389780
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.992230309455948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1616 %
Double Excitation Contribution : 9.8384 %
||T1||/||T2|| : 3.0273
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 | | 0.810385 |
| 1 2 | 2 1 | 64 | | -0.421670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.093267 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.076848 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.083919 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.189907
Printed all double excitations greater than 0.062732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8817 %
Double Excitation Contribution : 9.1183 %
||T1||/||T2|| : 3.1570
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 | | 0.745663 |
| 2 1 | 2 2 | 33 | | -0.505308 |
| 2 1 | 3 2 | 34 | | 0.242438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.076013 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.190664
Printed all double excitations greater than 0.060393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8315 %
Double Excitation Contribution : 9.1685 %
||T1||/||T2|| : 3.1475
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 | | -0.228287 |
| 1 2 | 2 1 | 64 | | -0.241496 |
| 1 2 | 3 1 | 65 | | -0.768957 |
| 1 2 | 4 1 | 66 | | -0.316271 |
| 1 2 | 7 1 | 69 | | -0.291905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.076773 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.086682 |
| 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.069941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190611
Printed all double excitations greater than 0.060559
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= 0.305004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227425 6.188560
2 0.305013 8.299817
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.995536391013971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1774 %
Double Excitation Contribution : 9.8226 %
||T1||/||T2|| : 3.0299
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 | | 0.810465 |
| 1 2 | 2 1 | 64 | | -0.421701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.093165 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.076806 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.083808 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.189924
Printed all double excitations greater than 0.062682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8948 %
Double Excitation Contribution : 9.1052 %
||T1||/||T2|| : 3.1595
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 | | 0.745746 |
| 2 1 | 2 2 | 33 | | -0.505312 |
| 2 1 | 3 2 | 34 | | 0.242443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.075923 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.190678
Printed all double excitations greater than 0.060350
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227662 6.194998
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227662 6.194997
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.072887122638292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5057 %
Double Excitation Contribution : 9.4943 %
||T1||/||T2|| : 3.0875
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 | | 0.811869 |
| 1 2 | 2 1 | 64 | | -0.422458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.091028 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.075905 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.081336 |
| 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.064311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.190269
Printed all double excitations greater than 0.061626
*******************************************************************************
--------------------------
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= 0.307002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2259746636 6.1490833938
2 0.3033934694 8.2557562628
3 0.3052481222 8.3062239326
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.074574402224641
@@ 2 2 -106.997155596450597
@@ 2 3 -106.995300943652666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4049 %
Double Excitation Contribution (+/-): 1.0641 % / 2.5310 %
||T1||/||T2|| : 5.1784
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 | | 0.827395 |
| 1 2 | 2 1 | 64 | | -0.440116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.046806 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.038852 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.039332 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.042801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.196372
Printed all double excitations greater than 0.037921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6649 %
Double Excitation Contribution (+/-): 1.0261 % / 2.3090 %
||T1||/||T2|| : 5.3837
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 | | 0.740578 |
| 2 1 | 2 2 | 33 | | -0.515404 |
| 2 1 | 3 2 | 34 | | 0.254337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036886 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6780 %
Double Excitation Contribution (+/-): 0.9857 % / 2.3363 %
||T1||/||T2|| : 5.3947
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 | | -0.254386 |
| 1 2 | 2 1 | 64 | | -0.234968 |
| 1 2 | 3 1 | 65 | | -0.751070 |
| 1 2 | 4 1 | 66 | | -0.329646 |
| 1 2 | 7 1 | 69 | | -0.319556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.037548 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.041007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196650
Printed all double excitations greater than 0.036453
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= 0.305248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225985 6.149353
2 0.303401 8.255969
3 0.305228 8.305687
Converged root to diff. 0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.995320673215659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4084 %
Double Excitation Contribution (+/-): 1.0629 % / 2.5287 %
||T1||/||T2|| : 5.1810
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 | | 0.827403 |
| 1 2 | 2 1 | 64 | | -0.440137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.046779 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.038838 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.039302 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.042772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6678 %
Double Excitation Contribution (+/-): 1.0250 % / 2.3072 %
||T1||/||T2|| : 5.3861
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 | | 0.740576 |
| 2 1 | 2 2 | 33 | | -0.515393 |
| 2 1 | 3 2 | 34 | | 0.254324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036859 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6781 %
Double Excitation Contribution (+/-): 0.9857 % / 2.3362 %
||T1||/||T2|| : 5.3948
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 | | -0.254621 |
| 1 2 | 2 1 | 64 | | -0.235071 |
| 1 2 | 3 1 | 65 | | -0.751421 |
| 1 2 | 4 1 | 66 | | -0.329841 |
| 1 2 | 7 1 | 69 | | -0.319706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.037565 |
| 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.041025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.196650
Printed all double excitations greater than 0.036452
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= 0.303401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225962 6.148735
2 0.303380 8.255402
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.997168600398211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4084 %
Double Excitation Contribution (+/-): 1.0629 % / 2.5287 %
||T1||/||T2|| : 5.1810
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 | | 0.827403 |
| 1 2 | 2 1 | 64 | | -0.440137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.046779 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.038838 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.039302 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.042772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6678 %
Double Excitation Contribution (+/-): 1.0250 % / 2.3072 %
||T1||/||T2|| : 5.3861
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 | | 0.740576 |
| 2 1 | 2 2 | 33 | | -0.515393 |
| 2 1 | 3 2 | 34 | | 0.254324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036859 |
| 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036509
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226179 6.154653
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226182 6.154721
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.074367207996090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5533 %
Double Excitation Contribution (+/-): 1.0119 % / 2.4348 %
||T1||/||T2|| : 5.2928
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 | | 0.827810 |
| 1 2 | 2 1 | 64 | | -0.440501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.045601 |
| 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.038320 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.037895 |
| 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.041456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037131
*******************************************************************************
--------------------------
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= 0.310707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2274027047 6.1879423669
2 0.3049951929 8.2993413762
3 0.3083116608 8.3895870582
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.073146361196976
@@ 3 2 -106.995553872957203
@@ 3 3 -106.992237405063705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1507 %
Double Excitation Contribution : 9.8493 %
||T1||/||T2|| : 3.0254
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 | | 0.810336 |
| 1 3 | 2 1 | 80 | | -0.421639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.083989 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065406 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.093335 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.076880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.189895
Printed all double excitations greater than 0.062767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8721 %
Double Excitation Contribution : 9.1279 %
||T1||/||T2|| : 3.1552
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 | | 0.745601 |
| 3 1 | 2 2 | 33 | | -0.505325 |
| 3 1 | 3 2 | 34 | | 0.242439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.075012 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.076074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.190654
Printed all double excitations greater than 0.060425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8223 %
Double Excitation Contribution : 9.1777 %
||T1||/||T2|| : 3.1458
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 | | -0.228244 |
| 1 3 | 2 1 | 80 | | -0.241485 |
| 1 3 | 3 1 | 81 | | -0.768930 |
| 1 3 | 4 1 | 82 | | -0.316267 |
| 1 3 | 7 1 | 85 | | -0.291894 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.076834 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.086746 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.069968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190601
Printed all double excitations greater than 0.060589
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= 0.308312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227414 6.188242
2 0.305004 8.299585
3 0.308319 8.389780
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.992230309455934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1616 %
Double Excitation Contribution : 9.8384 %
||T1||/||T2|| : 3.0273
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 | | 0.810385 |
| 1 3 | 2 1 | 80 | | -0.421670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.083919 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065376 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.093267 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.076848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.189907
Printed all double excitations greater than 0.062732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8817 %
Double Excitation Contribution : 9.1183 %
||T1||/||T2|| : 3.1570
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 | | 0.745663 |
| 3 1 | 2 2 | 33 | | -0.505308 |
| 3 1 | 3 2 | 34 | | 0.242438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074953 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.076013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.190664
Printed all double excitations greater than 0.060393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8315 %
Double Excitation Contribution : 9.1685 %
||T1||/||T2|| : 3.1475
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 | | -0.228287 |
| 1 3 | 2 1 | 80 | | -0.241496 |
| 1 3 | 3 1 | 81 | | -0.768957 |
| 1 3 | 4 1 | 82 | | -0.316271 |
| 1 3 | 7 1 | 85 | | -0.291905 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.076773 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.086682 |
| 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.069941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190611
Printed all double excitations greater than 0.060559
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= 0.305004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227425 6.188560
2 0.305013 8.299817
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.995536391013971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1774 %
Double Excitation Contribution : 9.8226 %
||T1||/||T2|| : 3.0299
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 | | 0.810465 |
| 1 3 | 2 1 | 80 | | -0.421701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.083808 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065332 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.093165 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.076806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.189924
Printed all double excitations greater than 0.062682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8948 %
Double Excitation Contribution : 9.1052 %
||T1||/||T2|| : 3.1595
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 | | 0.745746 |
| 3 1 | 2 2 | 33 | | -0.505312 |
| 3 1 | 3 2 | 34 | | 0.242443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074863 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.075923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.190678
Printed all double excitations greater than 0.060350
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227662 6.194998
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227662 6.194997
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.072887122638292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5057 %
Double Excitation Contribution : 9.4943 %
||T1||/||T2|| : 3.0875
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 | | 0.811869 |
| 1 3 | 2 1 | 80 | | -0.422458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.081336 |
| 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.064311 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.091028 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.075905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.190269
Printed all double excitations greater than 0.061626
*******************************************************************************
--------------------------
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= 0.307002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2259746636 6.1490833938
2 0.3033934694 8.2557562628
3 0.3052481222 8.3062239326
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.074574402224641
@@ 3 2 -106.997155596450597
@@ 3 3 -106.995300943652666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4049 %
Double Excitation Contribution (+/-): 1.0641 % / 2.5310 %
||T1||/||T2|| : 5.1784
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 | | 0.827395 |
| 1 3 | 2 1 | 80 | | -0.440116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.042801 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.046806 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.038852 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.039332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.196372
Printed all double excitations greater than 0.037921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6649 %
Double Excitation Contribution (+/-): 1.0261 % / 2.3090 %
||T1||/||T2|| : 5.3837
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 | | 0.740578 |
| 3 1 | 2 2 | 33 | | -0.515404 |
| 3 1 | 3 2 | 34 | | 0.254337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037136 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6780 %
Double Excitation Contribution (+/-): 0.9857 % / 2.3363 %
||T1||/||T2|| : 5.3947
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 | | -0.254386 |
| 1 3 | 2 1 | 80 | | -0.234968 |
| 1 3 | 3 1 | 81 | | -0.751070 |
| 1 3 | 4 1 | 82 | | -0.329646 |
| 1 3 | 7 1 | 85 | | -0.319556 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.037548 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.041007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196650
Printed all double excitations greater than 0.036453
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= 0.305248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225985 6.149353
2 0.303401 8.255969
3 0.305228 8.305687
Converged root to diff. 0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.995320673215659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4084 %
Double Excitation Contribution (+/-): 1.0629 % / 2.5287 %
||T1||/||T2|| : 5.1810
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 | | 0.827403 |
| 1 3 | 2 1 | 80 | | -0.440137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.042772 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.046779 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.038838 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.039302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6678 %
Double Excitation Contribution (+/-): 1.0250 % / 2.3072 %
||T1||/||T2|| : 5.3861
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 | | 0.740576 |
| 3 1 | 2 2 | 33 | | -0.515393 |
| 3 1 | 3 2 | 34 | | 0.254324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037109 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6781 %
Double Excitation Contribution (+/-): 0.9857 % / 2.3362 %
||T1||/||T2|| : 5.3948
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 | | -0.254621 |
| 1 3 | 2 1 | 80 | | -0.235071 |
| 1 3 | 3 1 | 81 | | -0.751421 |
| 1 3 | 4 1 | 82 | | -0.329841 |
| 1 3 | 7 1 | 85 | | -0.319706 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.037565 |
| 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.041025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.196650
Printed all double excitations greater than 0.036452
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= 0.303401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225962 6.148735
2 0.303380 8.255402
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.997168600398211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4084 %
Double Excitation Contribution (+/-): 1.0629 % / 2.5287 %
||T1||/||T2|| : 5.1810
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 | | 0.827403 |
| 1 3 | 2 1 | 80 | | -0.440137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.042772 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.046779 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.038838 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.039302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6678 %
Double Excitation Contribution (+/-): 1.0250 % / 2.3072 %
||T1||/||T2|| : 5.3861
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 | | 0.740576 |
| 3 1 | 2 2 | 33 | | -0.515393 |
| 3 1 | 3 2 | 34 | | 0.254324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037109 |
| 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036509
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226179 6.154653
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226182 6.154721
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.074367207996090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5533 %
Double Excitation Contribution (+/-): 1.0119 % / 2.4348 %
||T1||/||T2|| : 5.2928
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 | | 0.827810 |
| 1 3 | 2 1 | 80 | | -0.440501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.041456 |
| 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.045601 |
| 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.038320 |
| 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.037895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037131
*******************************************************************************
--------------------------
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= 0.364374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2876152508 7.8264090939
2 0.2889326082 7.8622562122
3 0.3615045701 9.8370397509
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.012933815065182
@@ 4 2 -107.011616457668040
@@ 4 3 -106.939044495748718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5219 %
Double Excitation Contribution : 9.4781 %
||T1||/||T2|| : 3.0904
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 | | 0.532039 |
| 2 3 | 2 1 | 65 | | -0.350258 |
| 3 2 | 1 1 | 33 | | 0.532039 |
| 3 2 | 2 1 | 34 | | -0.350258 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013548 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026920 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019846 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024538 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038311 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018716 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017605 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014602 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016228 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013595 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030521 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037432 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060372 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027507 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049346 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036790 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021725 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012462 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015485 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013082 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032291 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.022155 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014658 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019658 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023649 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034861 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017542 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016197 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012779 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.015984 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.022675 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.020220 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014822 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.028079 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013083 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036465 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021462 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012436 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024934 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029682 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035535 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055162 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025048 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042444 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029777 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017425 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014965 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012797 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.019193 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022815 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016154 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016413 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018269 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028048 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017278 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.015984 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.022675 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.020220 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014822 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.028079 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013083 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.036465 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.030521 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037432 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.060372 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.027507 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049346 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.036790 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021725 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012462 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015485 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013082 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.014965 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012797 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.019193 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022815 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016154 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016413 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018269 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024538 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.038311 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018716 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032291 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.022155 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014658 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.021462 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012436 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024934 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026920 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019658 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016197 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012779 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013548 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016228 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013595 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.029682 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035535 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.055162 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025048 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042444 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029777 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017425 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023649 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034861 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017542 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028048 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.017278 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019846 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017605 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.190286
Printed all double excitations greater than 0.012315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6901 %
Double Excitation Contribution : 9.3099 %
||T1||/||T2|| : 3.1211
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 | | -0.534591 |
| 2 3 | 2 1 | 65 | | 0.349068 |
| 3 2 | 1 1 | 33 | | 0.534590 |
| 3 2 | 2 1 | 34 | | -0.349068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013591 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.027030 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018193 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023393 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037362 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018312 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015600 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013684 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016288 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013648 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029784 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036931 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060143 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027358 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049345 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036880 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021739 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012476 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015495 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013112 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031858 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.021942 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014497 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019469 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023393 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034634 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017363 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015600 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012517 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016034 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.022761 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.020299 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014900 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.028187 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013126 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036622 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021541 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012503 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.025043 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029784 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035655 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055402 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025145 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042657 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029975 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017514 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012309 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014876 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012718 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.019095 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022705 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016087 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016345 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018193 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027931 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017302 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.016034 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.022761 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.020299 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014900 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.028187 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.013126 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.036622 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.029784 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036931 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.060143 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.027359 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049345 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.036880 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021739 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012476 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015495 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013112 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.014876 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012718 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.019095 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022705 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016087 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016345 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018193 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023394 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.037363 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.018312 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031858 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021942 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014497 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.021541 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012503 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025043 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.027030 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019469 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015600 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012517 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013592 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016288 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013648 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.029784 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035655 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.055402 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025145 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042657 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.029975 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.017514 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012309 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023394 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034634 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017363 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027931 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017302 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018193 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015600 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.190463
Printed all double excitations greater than 0.012205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4958 %
Double Excitation Contribution : 9.5042 %
||T1||/||T2|| : 3.0857
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 | | 0.389566 |
| 2 3 | 2 1 | 65 | | 0.513237 |
| 3 2 | 1 1 | 33 | | 0.389619 |
| 3 2 | 2 1 | 34 | | 0.513308 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019247 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.012958 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.015569 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.013181 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.027751 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036019 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.056963 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026636 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018501 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.016357 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013058 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016480 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023009 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026947 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.045629 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.019141 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.036233 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.029193 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015556 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.047255 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.034947 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.021076 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015124 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012545 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.025562 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034582 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.051549 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024489 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.014336 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.016324 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015270 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.013389 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019635 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.027984 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.013541 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.018367 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022481 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024505 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.041778 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016567 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030721 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.024303 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.014962 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.021549 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.019033 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013577 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.027019 |
| 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | -0.012760 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.034670 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.021272 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.024191 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026291 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.040543 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.028016 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.016996 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013003 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.016322 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015267 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.013387 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019632 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027980 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023006 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026943 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.045623 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.019138 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.036228 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.029189 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.015554 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.014960 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.021546 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.019030 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013575 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.027015 |
| 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | -0.012759 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.034665 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.021269 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.024188 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026287 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036014 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.056955 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.026633 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.047249 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.034942 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.021073 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015122 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012544 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.013539 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.018364 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019244 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.012957 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.015567 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.025558 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013056 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016478 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.014334 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022478 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024502 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.041772 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016565 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030717 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.024300 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.013179 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034578 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.051541 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024486 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.040537 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.028012 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.016994 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.027747 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013002 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018498 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.016355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190259
Printed all double excitations greater than 0.012332
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= 0.361505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287626 7.826694
2 0.288943 7.862527
3 0.361515 9.837326
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.939033958930352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5330 %
Double Excitation Contribution : 9.4670 %
||T1||/||T2|| : 3.0924
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 | | 0.532072 |
| 2 3 | 2 1 | 65 | | -0.350285 |
| 3 2 | 1 1 | 33 | | 0.532072 |
| 3 2 | 2 1 | 34 | | -0.350285 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013543 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026912 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019829 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024519 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038284 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018704 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017597 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014598 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016223 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013593 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030487 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037394 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060320 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027486 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049324 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036780 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021719 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012460 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015483 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013081 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032280 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.022151 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014654 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019639 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023628 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034835 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017527 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016190 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012774 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.015963 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.022651 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.020199 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014806 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.028056 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013073 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036441 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021451 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012431 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024924 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029646 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035495 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055109 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025026 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042422 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029768 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017420 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014953 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012786 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.019181 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022803 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016148 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016408 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018265 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028036 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017276 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.015963 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.022651 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.020199 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014806 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.028056 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013073 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.036441 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.030487 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037394 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.060320 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.027486 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049323 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.036780 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021719 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012460 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015483 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013081 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.014953 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012786 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.019181 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022803 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016148 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016408 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018265 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024519 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.038284 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018704 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032280 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.022151 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014654 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.021451 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012431 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024924 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026912 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019639 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016190 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012774 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013543 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016223 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013593 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.029646 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035495 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.055109 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025026 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042422 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029768 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017420 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023628 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034835 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017527 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028036 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.017276 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019829 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017597 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.190298
Printed all double excitations greater than 0.012307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7017 %
Double Excitation Contribution : 9.2983 %
||T1||/||T2|| : 3.1232
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 | | -0.534656 |
| 2 3 | 2 1 | 65 | | 0.349053 |
| 3 2 | 1 1 | 33 | | 0.534656 |
| 3 2 | 2 1 | 34 | | -0.349053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013587 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.027024 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018171 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023368 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037332 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018297 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015594 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013682 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016284 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013645 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029747 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036891 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060092 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027336 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049326 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036873 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021734 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012473 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015493 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013112 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031845 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.021935 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014493 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019448 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023368 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034601 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017348 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015594 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012514 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016011 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.022737 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.020279 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014884 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.028165 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013117 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036601 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021531 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012498 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.025034 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029747 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035613 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055349 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025121 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042635 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029967 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017508 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012307 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014862 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012707 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.019080 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022691 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016079 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016338 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018188 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027915 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017295 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.016011 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.022737 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.020279 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014884 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.028165 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.013117 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.036601 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.029747 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036891 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.060092 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.027336 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049326 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.036873 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021734 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012473 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015493 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013112 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.014862 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012707 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.019080 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022691 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016079 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016338 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018188 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023368 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.037332 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.018297 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031845 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021935 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014493 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.021531 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012498 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025034 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.027024 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019448 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015595 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012514 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013587 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016284 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013645 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.029747 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035613 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.055349 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025121 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042635 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.029967 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.017508 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012307 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023368 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034601 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017348 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027915 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017295 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018171 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015595 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.190475
Printed all double excitations greater than 0.012197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5083 %
Double Excitation Contribution : 9.4917 %
||T1||/||T2|| : 3.0880
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 | | 0.389596 |
| 2 3 | 2 1 | 65 | | 0.513267 |
| 3 2 | 1 1 | 33 | | 0.389650 |
| 3 2 | 2 1 | 34 | | 0.513339 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019241 |
| 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.012954 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.015566 |
| 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.013179 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.027719 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.035985 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.056916 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026617 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018488 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.016352 |
| 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013049 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016470 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022978 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026912 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.045584 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.019123 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.036216 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.029184 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015552 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.047235 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.034939 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.021070 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015121 |
| 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012544 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.025528 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034546 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.051501 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024468 |
| 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.014331 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.016303 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015252 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.013375 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019617 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.027964 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.013533 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.018358 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022448 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024470 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.041732 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016552 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030703 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.024293 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.014943 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.021528 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.019014 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013562 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.026999 |
| 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | -0.012751 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.034648 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.021262 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.024182 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026284 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.040522 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.028009 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.016992 |
| 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012997 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.016301 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015250 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.013373 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019614 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027961 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022974 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026908 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.045578 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.019120 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.036211 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.029180 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.015550 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.014941 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.021525 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.019011 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013560 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.026995 |
| 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | -0.012750 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.034644 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.021259 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.024179 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026280 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.035980 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.056908 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.026614 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.047228 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.034934 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.021067 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015119 |
| 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012543 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.013531 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.018356 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019238 |
| 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.012952 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.015564 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.025525 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013048 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016468 |
| 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.014329 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022445 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024467 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.041726 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016549 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030699 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.024290 |
| 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.013178 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034541 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.051494 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024464 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.040517 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.028005 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.016990 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.027715 |
| 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012995 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018486 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.016350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190272
Printed all double excitations greater than 0.012323
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= 0.288943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287769 7.830597
2 0.289075 7.866118
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= 0.289075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287769 7.830596
2 0.289075 7.866118
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.011474537585926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8027 %
Double Excitation Contribution : 9.1973 %
||T1||/||T2|| : 3.1421
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 | | 0.532883 |
| 2 3 | 2 1 | 65 | | -0.350704 |
| 3 2 | 1 1 | 33 | | 0.532883 |
| 3 2 | 2 1 | 34 | | -0.350704 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013443 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026817 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019404 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024013 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037583 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018399 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017439 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014532 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016179 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013628 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029669 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036451 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.059079 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.026934 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048798 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036634 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021616 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012445 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015488 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013144 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031963 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.022067 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014585 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019162 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023068 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034061 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017196 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016029 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012705 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.015276 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.021964 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.019608 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014474 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.027474 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.012799 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035859 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021218 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012350 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024731 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028702 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034416 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053711 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.024404 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041834 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029612 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017308 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012239 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014552 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012463 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.018828 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022469 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015988 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016290 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018194 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027687 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017192 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.015276 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.021964 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.019608 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014474 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.027474 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.012799 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.035859 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.029669 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036451 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.059079 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.026934 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048798 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.036634 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021616 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012445 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015488 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013144 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.014552 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012463 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.018828 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022469 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.015988 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016290 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018194 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024013 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.037583 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018399 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031963 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.022067 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014585 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.021218 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012350 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024731 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026817 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019162 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016029 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012705 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013443 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016179 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013628 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.028702 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034416 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.053711 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.024404 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041834 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029612 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017308 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012239 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023068 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034061 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017196 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027687 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.017192 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019404 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017439 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.190581
Printed all double excitations greater than 0.012131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9786 %
Double Excitation Contribution : 9.0214 %
||T1||/||T2|| : 3.1756
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 | | -0.535526 |
| 2 3 | 2 1 | 65 | | 0.349387 |
| 3 2 | 1 1 | 33 | | 0.535526 |
| 3 2 | 2 1 | 34 | | -0.349387 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013489 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026933 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017596 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022783 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036599 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.017972 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015430 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013626 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016241 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013682 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028780 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035867 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058823 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.026764 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048797 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036730 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021630 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012459 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015497 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013176 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031516 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.021846 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014418 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018950 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022783 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033807 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017004 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015430 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012454 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.015327 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.022053 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.019690 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014553 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.027587 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.012844 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036023 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021300 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012419 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024844 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028780 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034513 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053934 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.024492 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042047 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029815 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017397 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012309 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014464 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012386 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.018730 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022357 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015918 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016219 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018115 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027560 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017207 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.015327 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.022053 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.019690 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014553 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.027587 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.012844 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.036023 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.028780 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035867 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.058823 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.026764 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048797 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.036730 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021630 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012459 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015497 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013176 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.014464 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012386 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.018730 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022357 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.015918 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016219 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018115 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022783 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036599 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.017972 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031516 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021846 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014418 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.021300 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012419 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024844 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026933 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018950 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015430 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012454 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013489 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016241 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013682 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.028780 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034513 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.053934 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.024492 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042047 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.029815 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.017397 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012309 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.022783 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.033807 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017004 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027560 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017207 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017596 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015430 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.190765
Printed all double excitations greater than 0.012014
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287771 7.830659
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.012777635918425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8066 %
Double Excitation Contribution : 9.1934 %
||T1||/||T2|| : 3.1428
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 | | 0.532896 |
| 2 3 | 2 1 | 65 | | -0.350713 |
| 3 2 | 1 1 | 33 | | 0.532896 |
| 3 2 | 2 1 | 34 | | -0.350713 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013442 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026814 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019398 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024009 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037573 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018397 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017440 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014534 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016178 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013628 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029656 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036436 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.059057 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.026924 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048786 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036629 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021613 |
| 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012444 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015487 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013144 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031959 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.022066 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014584 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019156 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023062 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034051 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017193 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016029 |
| 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012707 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.015269 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.021956 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.019599 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014466 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.027467 |
| 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.012794 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035848 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021215 |
| 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012348 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024726 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028689 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034401 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053690 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.024395 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041824 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029609 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017305 |
| 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012238 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014549 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012460 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.018825 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022465 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015987 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016289 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018194 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027684 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017191 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.015269 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.021956 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.019599 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014466 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.027467 |
| 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.012794 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.035848 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.029656 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036436 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.059057 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.026924 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048786 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.036629 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021613 |
| 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012444 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015487 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013144 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.014549 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012460 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.018825 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022465 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.015987 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016289 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018194 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024009 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.037573 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018397 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031959 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.022066 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014584 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.021215 |
| 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012348 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024726 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026814 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019156 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016029 |
| 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012707 |
| 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013442 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016178 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013628 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.028689 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034401 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.053690 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.024395 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041824 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029609 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017305 |
| 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012238 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023062 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034051 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017193 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027684 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.017191 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019398 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017440 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.190585
Printed all double excitations greater than 0.012128
*******************************************************************************
--------------------------
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= 0.363770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858050415 7.7771507941
2 0.2887815563 7.8581458817
3 0.3611077830 9.8262426241
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.014744024330966
@@ 4 2 -107.011767509538544
@@ 4 3 -106.939441282869737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7824 %
Double Excitation Contribution (+/-): 0.8309 % / 2.3867 %
||T1||/||T2|| : 5.4844
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 | | 0.542017 |
| 2 3 | 2 1 | 65 | | -0.364122 |
| 3 2 | 1 1 | 33 | | 0.542017 |
| 3 2 | 2 1 | 34 | | -0.364122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011664 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013721 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009404 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012067 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019388 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009441 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008697 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007741 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008249 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015029 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018637 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030390 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013820 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024992 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018717 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011033 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007884 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016583 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011510 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007561 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008406 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011046 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011699 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017201 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008673 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007188 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007801 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008174 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010842 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011564 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009632 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010290 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007492 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013166 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014304 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016588 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018553 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009730 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010943 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010815 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012697 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013952 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007912 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017225 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022034 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027445 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009097 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012413 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018409 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021367 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012886 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015107 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007295 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008804 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007864 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008955 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.010013 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010347 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011863 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007535 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008411 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007238 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008536 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008105 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009511 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011926 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014239 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007471 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008928 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007801 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008174 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010842 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.011564 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009632 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.010290 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007492 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.013166 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.014304 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016588 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018553 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015029 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018637 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.030390 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013820 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024992 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018717 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011033 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007884 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007864 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008955 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010013 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010347 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011863 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007535 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008411 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007238 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008536 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008105 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009511 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012067 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019388 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009441 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016583 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.011510 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007561 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009730 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010943 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010815 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012697 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011664 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013721 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007912 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008406 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022034 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011699 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007188 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009097 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012886 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007471 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007295 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008249 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013952 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017225 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.027445 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012413 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021367 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.015107 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008804 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011046 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017201 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008673 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014239 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008928 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009404 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008697 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007741 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018409 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.007175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6682 %
Double Excitation Contribution (+/-): 0.8667 % / 2.4650 %
||T1||/||T2|| : 5.3865
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 | | -0.551608 |
| 2 3 | 2 1 | 65 | | 0.360125 |
| 3 2 | 1 1 | 33 | | 0.551608 |
| 3 2 | 2 1 | 34 | | -0.360125 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011863 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013954 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010161 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012548 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019677 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009572 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008925 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007514 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008404 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015811 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019389 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031304 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014252 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025602 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.019114 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011277 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008045 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016613 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011445 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007543 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008409 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011083 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012014 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017156 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008705 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007986 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008361 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011083 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011807 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009843 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010506 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007659 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013436 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014582 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016922 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018915 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009898 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011129 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011013 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012928 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014287 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008350 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017638 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022974 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028066 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009497 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012690 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019173 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021786 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013311 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015358 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007568 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008953 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007830 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008916 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009945 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010268 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011761 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007475 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008334 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008449 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008012 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009401 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012281 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014147 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007526 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008764 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.007986 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.008361 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011083 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011807 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009843 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010506 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007659 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.013436 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.014582 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016922 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018915 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015811 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019389 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.031304 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.014252 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025602 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.019114 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011277 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008045 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007830 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008916 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009945 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010268 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011761 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007475 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008334 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008449 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008012 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009401 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012548 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019677 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009572 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016613 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011445 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007543 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009898 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011129 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011013 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012928 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011863 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013954 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008350 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008409 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022974 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012014 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009497 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.013311 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007526 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007568 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008404 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014287 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017638 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028066 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012690 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021786 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.015358 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008953 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011083 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017156 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008705 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014147 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008764 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010161 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008925 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007514 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019173 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.007301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4170 %
Double Excitation Contribution (+/-): 1.0801 % / 2.5029 %
||T1||/||T2|| : 5.1874
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 | | 0.411179 |
| 2 3 | 2 1 | 65 | | 0.521261 |
| 3 2 | 1 1 | 33 | | 0.411183 |
| 3 2 | 2 1 | 34 | | 0.521267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008607 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010161 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007898 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014638 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017349 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.028761 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013106 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009383 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008270 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008314 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011867 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014783 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.024169 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010390 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019221 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015367 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008250 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023836 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.017758 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.010638 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007657 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014217 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015777 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022948 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.025935 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011750 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.008376 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008616 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007810 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008034 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009738 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010367 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013438 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014756 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008287 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009693 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011137 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025890 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014143 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021556 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.022217 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012463 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009275 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015021 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016392 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011062 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012786 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007642 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.010159 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010970 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | -0.008768 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.009721 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.012406 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.013754 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.015575 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.017611 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.009535 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.010810 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.010407 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.012287 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011317 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013356 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.017325 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020346 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.012117 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.014241 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008544 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008376 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008615 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007810 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008034 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009738 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010367 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013438 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014756 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011867 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014782 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.024169 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010390 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019221 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015367 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008250 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.007642 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.010159 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010970 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | -0.008768 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.009721 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.012406 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.013754 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.015575 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.017610 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.009535 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.010809 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.010407 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.012287 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011317 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013355 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017349 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.028761 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013105 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023836 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.017758 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.010638 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007656 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008287 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009693 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008607 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010161 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007898 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025890 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014217 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021556 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022948 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012463 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008314 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011062 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.012117 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011137 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014143 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022217 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009275 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016392 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012786 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015777 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.025935 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011750 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020345 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.014241 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008544 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014638 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009383 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008269 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015020 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.017325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.196384
Printed all double excitations greater than 0.007572
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= 0.361108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285814 7.777396
2 0.288794 7.858493
3 0.361121 9.826599
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.939428198699389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7865 %
Double Excitation Contribution (+/-): 0.8297 % / 2.3838 %
||T1||/||T2|| : 5.4880
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 | | 0.542021 |
| 2 3 | 2 1 | 65 | | -0.364149 |
| 3 2 | 1 1 | 33 | | 0.542021 |
| 3 2 | 2 1 | 34 | | -0.364149 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011661 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013717 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009395 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012056 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019374 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009434 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008693 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007740 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008247 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015009 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018615 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030364 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013810 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024981 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018712 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011030 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007884 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016577 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011508 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007559 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008396 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011034 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011689 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017188 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008666 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007185 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007790 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008162 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010827 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011550 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009620 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010279 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007483 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013152 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014292 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016575 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018540 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009724 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010938 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010810 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012692 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013932 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007901 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017204 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022005 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027417 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009087 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012402 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018395 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021356 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012881 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015102 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007292 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008802 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007858 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008950 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.010007 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010342 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011857 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007532 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008408 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007236 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008533 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008103 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009510 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011919 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014233 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007469 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008926 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007790 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008162 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010827 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.011550 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009620 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.010279 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007483 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.013152 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.014292 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016575 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018540 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015009 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018615 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.030364 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013810 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024981 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018712 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011030 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007884 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007858 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008950 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010007 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010342 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011857 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007532 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008408 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007236 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008533 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008103 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009510 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012056 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019374 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009434 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016577 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.011508 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007559 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009724 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010938 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010810 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012692 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011661 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013717 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007901 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008396 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022005 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011689 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007185 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009087 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012881 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007469 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007292 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008247 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013932 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017204 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.027417 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012402 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021356 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.015102 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008802 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011034 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017188 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008666 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014233 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008926 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009395 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008693 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007740 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018395 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.007171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6725 %
Double Excitation Contribution (+/-): 0.8655 % / 2.4620 %
||T1||/||T2|| : 5.3900
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 | | -0.551646 |
| 2 3 | 2 1 | 65 | | 0.360103 |
| 3 2 | 1 1 | 33 | | 0.551646 |
| 3 2 | 2 1 | 34 | | -0.360103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011860 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013951 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010151 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012537 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019662 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009564 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008923 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007511 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008402 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015794 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019369 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031277 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014241 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025592 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.019109 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011273 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008043 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016606 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011441 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007541 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008398 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011072 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012000 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017141 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008698 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007973 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008348 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011071 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011794 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009831 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010495 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007651 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013425 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014571 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016911 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018904 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009894 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011124 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011008 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012923 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014267 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008339 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017617 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022948 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028040 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009486 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012678 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019160 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021776 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013306 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015355 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007564 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008951 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007822 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008909 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009938 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010261 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011753 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007471 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008330 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008446 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008010 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009398 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012273 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014140 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007522 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008762 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.007973 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.008348 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011071 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011794 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009831 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010495 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007651 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.013425 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.014571 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016911 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018904 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015794 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019369 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.031277 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.014241 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025592 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.019109 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011273 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008043 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007822 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008909 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009938 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010261 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011753 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007471 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008330 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008446 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008010 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009398 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012537 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019662 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009564 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016606 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011441 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007541 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009894 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011124 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011008 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012923 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011860 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013951 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008339 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008398 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022948 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012000 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009486 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.013306 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007522 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007564 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008402 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014267 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017617 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028040 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012678 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021776 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.015355 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008951 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011072 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017141 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008698 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014140 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008762 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010151 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008923 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007511 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019160 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.007297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4221 %
Double Excitation Contribution (+/-): 1.0785 % / 2.4995 %
||T1||/||T2|| : 5.1913
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 | | 0.411217 |
| 2 3 | 2 1 | 65 | | 0.521256 |
| 3 2 | 1 1 | 33 | | 0.411222 |
| 3 2 | 2 1 | 34 | | 0.521262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008605 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010158 |
| 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007895 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014623 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017330 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.028736 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013094 |
| 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009378 |
| 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008267 |
| 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008308 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011850 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014767 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.024145 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010379 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019213 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015363 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008248 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023824 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.017753 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.010634 |
| 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007655 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014200 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015758 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022924 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.025911 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011740 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.008366 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008605 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007800 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008025 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009730 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010358 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013428 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014746 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008283 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009689 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011119 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025855 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014125 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021534 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.022192 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012452 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009265 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015014 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016382 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011059 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012782 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007632 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.010149 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010959 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | -0.008759 |
| 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.009712 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.012396 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.013743 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.015564 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.017600 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.009531 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.010804 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.010402 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.012281 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011314 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013352 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.017314 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020336 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.012113 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.014237 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008541 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008365 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008605 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007800 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008025 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009729 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010358 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013428 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014746 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011850 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014766 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.024145 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010379 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019213 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015363 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008248 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.007632 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.010149 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010958 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | -0.008759 |
| 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.009712 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.012396 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.013743 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.015564 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.017600 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.009531 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.010804 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.010402 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.012281 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011313 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013352 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017330 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.028736 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013094 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023824 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.017752 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.010634 |
| 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007655 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008283 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009689 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008605 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010158 |
| 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007895 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025855 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014200 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021533 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022924 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012452 |
| 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008308 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011059 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.012113 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011119 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014125 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022192 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009265 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016382 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012782 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015758 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.025911 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011740 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020336 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.014236 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008541 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014623 |
| 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009378 |
| 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008267 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015014 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.017314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.196389
Printed all double excitations greater than 0.007566
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= 0.288794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285914 7.780103
2 0.288926 7.862081
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= 0.288926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285915 7.780141
2 0.288928 7.862119
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.011621502078256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8942 %
Double Excitation Contribution (+/-): 0.7992 % / 2.3066 %
||T1||/||T2|| : 5.5855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.542271 |
| 2 3 | 2 1 | 65 | | -0.364297 |
| 3 2 | 1 1 | 33 | | 0.542271 |
| 3 2 | 2 1 | 34 | | -0.364297 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011600 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013657 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009086 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011738 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018980 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009258 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008574 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007693 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008217 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014504 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018079 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029695 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013506 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024687 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018619 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010965 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007877 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016397 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011455 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007515 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008042 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010679 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011347 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016755 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008474 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007065 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007383 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007816 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010434 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011200 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009285 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.009976 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007316 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012823 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013990 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016252 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018235 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009592 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010812 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010702 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012584 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013343 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007593 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016586 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021315 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026665 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008810 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012060 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018071 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021033 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012784 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015009 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007229 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008733 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007652 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008747 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009824 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010157 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011682 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007440 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008323 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007170 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008469 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008061 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009468 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011728 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014039 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007415 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008876 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007383 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.007816 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010434 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.011200 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009285 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009976 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007316 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.012823 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.013990 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016252 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018235 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014504 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018079 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029695 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013506 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024687 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018619 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010965 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007877 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007652 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008747 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009824 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010157 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011682 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007440 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008323 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007170 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008469 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008061 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009468 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011738 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018980 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009258 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016397 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.011455 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007515 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009592 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010812 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010702 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012584 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011600 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013657 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007593 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008042 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021315 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011347 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007065 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008810 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012784 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007415 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007229 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008217 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013343 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016586 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.026665 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012060 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021033 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.015009 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008733 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010679 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016755 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008474 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014039 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008876 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009086 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008574 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007693 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018071 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.007049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7822 %
Double Excitation Contribution (+/-): 0.8333 % / 2.3845 %
||T1||/||T2|| : 5.4843
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 | | -0.552009 |
| 2 3 | 2 1 | 65 | | 0.360174 |
| 3 2 | 1 1 | 33 | | 0.552009 |
| 3 2 | 2 1 | 34 | | -0.360174 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011800 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013891 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009916 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012257 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019273 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009394 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008820 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007467 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008373 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015357 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018862 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030606 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013941 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025296 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.019018 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011209 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008037 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016424 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011385 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007496 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008052 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010729 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011648 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016714 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008511 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007554 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007991 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010666 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011434 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009487 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010184 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007480 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013088 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014261 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016581 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018591 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009760 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010996 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010898 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012814 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013677 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008020 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016997 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022238 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027283 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009201 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012333 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018827 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021449 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013208 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015262 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007499 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008882 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007611 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008702 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009750 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010071 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011573 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007377 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008241 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008379 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007965 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009353 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012076 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013943 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007464 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008710 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.007554 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007991 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.010666 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011434 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009487 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010184 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007480 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.013088 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.014261 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016581 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018591 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015357 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018862 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.030606 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013941 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025296 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.019018 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011209 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008037 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007611 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008702 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009750 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010071 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011573 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007377 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008241 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008379 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007965 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009353 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012257 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019273 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009394 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016424 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011385 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007496 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009760 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.010996 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010898 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012814 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011800 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013891 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008020 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008052 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022238 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011648 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009201 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.013208 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007464 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007499 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008373 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013677 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016997 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.027283 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012333 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021449 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.015262 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008882 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010729 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016714 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008511 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013943 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008710 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009916 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008820 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007467 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018827 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.007175
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285911 7.780024
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.014638443778296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8977 %
Double Excitation Contribution (+/-): 0.7982 % / 2.3041 %
||T1||/||T2|| : 5.5887
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 | | 0.542291 |
| 2 3 | 2 1 | 65 | | -0.364292 |
| 3 2 | 1 1 | 33 | | 0.542291 |
| 3 2 | 2 1 | 34 | | -0.364292 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011597 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013652 |
| 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009079 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011728 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018967 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009252 |
| 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008575 |
| 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007696 |
| 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008214 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014484 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018054 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029661 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013494 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024676 |
| 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018614 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010963 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007877 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016394 |
| 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011455 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007515 |
| 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008036 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010671 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011334 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016746 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008469 |
| 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007068 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007376 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007805 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010423 |
| 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011187 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009276 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.009965 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007305 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012812 |
| 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013979 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016240 |
| 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018221 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009587 |
| 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010806 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010697 |
| 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012578 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013325 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007581 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016568 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021286 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026639 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008801 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012051 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018059 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021022 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012778 |
| 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015004 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007227 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008732 |
| 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007646 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008743 |
| 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009819 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010153 |
| 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011677 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007438 |
| 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008320 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007169 |
| 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008467 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008060 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009467 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011722 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014036 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007414 |
| 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008875 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007376 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.007805 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010423 |
| 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.011187 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009276 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009965 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007305 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.012812 |
| 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.013979 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016240 |
| 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018221 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014484 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018054 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029661 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013494 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024676 |
| 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018614 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010963 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007877 |
| 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007646 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008743 |
| 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009819 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010153 |
| 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011677 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007438 |
| 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008320 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007169 |
| 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008467 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008060 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009467 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011728 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018967 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009252 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016394 |
| 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.011455 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007515 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009587 |
| 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010806 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010697 |
| 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012578 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011597 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013652 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007581 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008036 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021286 |
| 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011334 |
| 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007068 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008801 |
| 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012778 |
| 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007414 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007227 |
| 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008214 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013325 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016568 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.026639 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012051 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021022 |
| 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.015004 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008732 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010671 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016746 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008469 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014036 |
| 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008875 |
| 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009079 |
| 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008575 |
| 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007696 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018059 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.007045
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9861008374
Total MP2 energy: -107.2953002423
Total CC2 energy: -107.2998949420
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2076481 | 5.65039 | 45573.490 | 91.45 |
| ^1A1 | 2 | 0.2546601 | 6.92965 | 55891.424 | 91.67 |
| ^1A1 | 3 | 0.2587949 | 7.04217 | 56798.913 | 90.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2064771 | 5.61853 | 45316.479 | 96.67 |
| ^3A1 | 2 | 0.2510143 | 6.83045 | 55091.272 | 97.10 |
| ^3A1 | 3 | 0.2538600 | 6.90788 | 55715.834 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1924101 | 5.23574 | 42229.129 | 91.25 |
| ^1B1 | 2 | 0.2705198 | 7.36122 | 59372.233 | 91.60 |
| ^1B1 | 3 | 0.2728222 | 7.42387 | 59877.547 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1920006 | 5.22460 | 42139.264 | 96.76 |
| ^3B1 | 2 | 0.2696965 | 7.33882 | 59191.543 | 96.81 |
| ^3B1 | 3 | 0.2707907 | 7.36859 | 59431.695 | 96.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1924101 | 5.23574 | 42229.129 | 91.25 |
| ^1B2 | 2 | 0.2705198 | 7.36122 | 59372.233 | 91.60 |
| ^1B2 | 3 | 0.2728222 | 7.42387 | 59877.547 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1920006 | 5.22460 | 42139.264 | 96.76 |
| ^3B2 | 2 | 0.2696965 | 7.33882 | 59191.543 | 96.81 |
| ^3B2 | 3 | 0.2707907 | 7.36859 | 59431.695 | 96.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2546602 | 6.92966 | 55891.453 | 91.34 |
| ^1A2 | 2 | 0.2558860 | 6.96301 | 56160.485 | 91.59 |
| ^1A2 | 3 | 0.3211753 | 8.73962 | 70489.822 | 91.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2538585 | 6.90784 | 55715.511 | 96.95 |
| ^3A2 | 2 | 0.2556812 | 6.95744 | 56115.536 | 96.82 |
| ^3A2 | 3 | 0.3209903 | 8.73459 | 70449.230 | 96.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0922468417
2 ^1A1 -107.0452348746
3 ^1A1 -107.0411000522
1 ^3A1 -107.0934178701
2 ^3A1 -107.0488806347
3 ^3A1 -107.0460349224
1 ^1B1 -107.1074848720
2 ^1B1 -107.0293751414
3 ^1B1 -107.0270727591
1 ^3B1 -107.1078943247
2 ^3B1 -107.0301984264
3 ^3B1 -107.0291042142
1 ^1B2 -107.1074848720
2 ^1B2 -107.0293751414
3 ^1B2 -107.0270727591
1 ^3B2 -107.1078943247
2 ^3B2 -107.0301984264
3 ^3B2 -107.0291042142
1 ^1A2 -107.0452347428
2 ^1A2 -107.0440089413
3 ^1A2 -106.9787196784
1 ^3A2 -107.0460363923
2 ^3A2 -107.0442137459
3 ^3A2 -106.9789046295
Total SCF energy: -106.9861008374
Total RSTAR energy: -107.2998949420
Total CCSD energy: -107.2895476614
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2492194 | 6.78161 | 54697.339 | 95.20 |
| ^1A1 | 2 | 0.2900010 | 7.89133 | 63647.855 | 95.09 |
| ^1A1 | 3 | 0.3044937 | 8.28570 | 66828.645 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2456651 | 6.68489 | 53917.249 | 98.36 |
| ^3A1 | 2 | 0.2823555 | 7.68328 | 61969.873 | 98.51 |
| ^3A1 | 3 | 0.2872639 | 7.81685 | 63047.141 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2314334 | 6.29762 | 50793.752 | 95.02 |
| ^1B1 | 2 | 0.3083177 | 8.38975 | 67667.907 | 95.21 |
| ^1B1 | 3 | 0.3107071 | 8.45477 | 68192.328 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2290619 | 6.23309 | 50273.285 | 98.35 |
| ^3B1 | 2 | 0.3058552 | 8.32274 | 67127.446 | 98.41 |
| ^3B1 | 3 | 0.3070017 | 8.35394 | 67379.084 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2314334 | 6.29762 | 50793.752 | 95.02 |
| ^1B2 | 2 | 0.3083177 | 8.38975 | 67667.907 | 95.21 |
| ^1B2 | 3 | 0.3107071 | 8.45477 | 68192.328 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2290619 | 6.23309 | 50273.285 | 98.35 |
| ^3B2 | 2 | 0.3058552 | 8.32274 | 67127.446 | 98.41 |
| ^3B2 | 3 | 0.3070017 | 8.35394 | 67379.084 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2900011 | 7.89133 | 63647.889 | 94.96 |
| ^1A2 | 2 | 0.2912412 | 7.92508 | 63920.053 | 95.17 |
| ^1A2 | 3 | 0.3643738 | 9.91511 | 79970.799 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2872621 | 7.81680 | 63046.746 | 98.43 |
| ^3A2 | 2 | 0.2908911 | 7.91555 | 63843.212 | 98.37 |
| ^3A2 | 3 | 0.3637705 | 9.89870 | 79838.387 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0403282439
2 ^1A1 -106.9995466936
3 ^1A1 -106.9850539495
1 ^3A1 -107.0438825983
2 ^3A1 -107.0071921419
3 ^3A1 -107.0022837481
1 ^1B1 -107.0581142944
2 ^1B1 -106.9812299870
3 ^1B1 -106.9788405500
1 ^3B1 -107.0604857173
2 ^3B1 -106.9836925097
3 ^3B1 -106.9825459630
1 ^1B2 -107.0581142944
2 ^1B2 -106.9812299870
3 ^1B2 -106.9788405500
1 ^3B2 -107.0604857173
2 ^3B2 -106.9836925097
3 ^3B2 -106.9825459630
1 ^1A2 -106.9995465373
2 ^1A2 -106.9983064668
3 ^1A2 -106.9251738859
1 ^3A2 -107.0022855476
2 ^3A2 -106.9986565810
3 ^3A2 -106.9257771987
Total SCF energy: -106.9861008374
Total RSTAR energy: -107.2895476614
Total CC3 energy: -107.3005490659
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2442327 | 6.64591 | 53602.874 | 90.49 |
| ^1A1 | 2 | 0.2877692 | 7.83060 | 63158.037 | 91.13 |
| ^1A1 | 3 | 0.2983526 | 8.11859 | 65480.824 | 89.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2418482 | 6.58102 | 53079.540 | 96.37 |
| ^3A1 | 2 | 0.2819093 | 7.67114 | 61871.944 | 97.06 |
| ^3A1 | 3 | 0.2859135 | 7.78010 | 62750.762 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2276619 | 6.19500 | 49966.021 | 90.51 |
| ^1B1 | 2 | 0.3050127 | 8.29982 | 66942.544 | 90.89 |
| ^1B1 | 3 | 0.3083188 | 8.38978 | 67668.145 | 90.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2261819 | 6.15472 | 49641.179 | 96.55 |
| ^3B1 | 2 | 0.3033805 | 8.25540 | 66584.315 | 96.67 |
| ^3B1 | 3 | 0.3052284 | 8.30569 | 66989.888 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2276619 | 6.19500 | 49966.021 | 90.51 |
| ^1B2 | 2 | 0.3050127 | 8.29982 | 66942.544 | 90.89 |
| ^1B2 | 3 | 0.3083188 | 8.38978 | 67668.145 | 90.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2261819 | 6.15472 | 49641.179 | 96.55 |
| ^3B2 | 2 | 0.3033805 | 8.25540 | 66584.315 | 96.67 |
| ^3B2 | 3 | 0.3052284 | 8.30569 | 66989.888 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2877714 | 7.83066 | 63158.528 | 90.81 |
| ^1A2 | 2 | 0.2890745 | 7.86612 | 63444.525 | 90.98 |
| ^1A2 | 3 | 0.3615151 | 9.83733 | 79343.394 | 90.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2859106 | 7.78002 | 62750.128 | 96.90 |
| ^3A2 | 2 | 0.2889276 | 7.86212 | 63412.270 | 96.78 |
| ^3A2 | 3 | 0.3611209 | 9.82660 | 79256.868 | 96.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0563163978
2 ^1A1 -107.0127798717
3 ^1A1 -107.0021964757
1 ^3A1 -107.0587008834
2 ^3A1 -107.0186397431
3 ^3A1 -107.0146355560
1 ^1B1 -107.0728871226
2 ^1B1 -106.9955363910
3 ^1B1 -106.9922303095
1 ^3B1 -107.0743672080
2 ^3B1 -106.9971686004
3 ^3B1 -106.9953206732
1 ^1B2 -107.0728871226
2 ^1B2 -106.9955363910
3 ^1B2 -106.9922303095
1 ^3B2 -107.0743672080
2 ^3B2 -106.9971686004
3 ^3B2 -106.9953206732
1 ^1A2 -107.0127776359
2 ^1A2 -107.0114745376
3 ^1A2 -106.9390339589
1 ^3A2 -107.0146384438
2 ^3A2 -107.0116215021
3 ^3A2 -106.9394281987
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 28316.397 7151.611
Date and time (Linux) : Thu Jan 23 00:04:15 2020
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 52 minutes 5 seconds
Total wall time used in DALTON: 1 hour 59 minutes 15 seconds
Date and time (Linux) : Thu Jan 23 00:04:15 2020
Host name : nazare072.cluster
Reference in New Issue View Git Blame Copy Permalink