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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:16:34 2020
Host name : cribbar001
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.48545441 Isotope 1
3 : 0.00000000 0.00000000 -1.31454559 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3145455933
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.648794 0.000000 1.000000 0.000000
IC 4.648794 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 108711.85 MHz ( 3.626237 cm-1)
@ Nuclear repulsion energy : 15.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.42545288 1.08139329 3.60713973
Time used in DERHAM is 0.14 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 5.13 seconds
Total CPU time used in HERMIT: 5.51 seconds
Total wall time used in HERMIT: 1.75 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383914 -2.750428 -1.457488 -0.612589 -0.179786
-0.104995
Huckel EWMO eigenvalues for symmetry : 2
-0.743120 -0.116880
Huckel EWMO eigenvalues for symmetry : 3
-0.743120 -0.116880
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:16:36 2020
Host name : cribbar001
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.24 seconds
WALL time used in FORMSUP is 0.70 seconds
@ 1 -106.346408453 2.57D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.954115
@ MULPOP Li 0.85; F -0.85;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.560177321 7.06D-01 -2.14D-01 4 1 1 0
Virial theorem: -V/T = 1.986346
@ MULPOP Li 0.57; F -0.57;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.586725764 2.82D-01 -2.65D-02 4 1 1 0
Virial theorem: -V/T = 1.975728
@ MULPOP Li 0.56; F -0.56;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.592766655 7.62D-02 -6.04D-03 4 1 1 0
Virial theorem: -V/T = 1.980151
@ MULPOP Li 0.52; F -0.52;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.593918033 2.22D-02 -1.15D-03 4 1 1 0
Virial theorem: -V/T = 1.979827
@ MULPOP Li 0.51; F -0.51;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.594057301 4.95D-03 -1.39D-04 4 1 1 0
Virial theorem: -V/T = 1.979881
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 7 -106.594063602 9.73D-04 -6.30D-06 4 1 1 0
Virial theorem: -V/T = 1.979897
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 8 -106.594063752 1.85D-04 -1.49D-07 4 1 1 0
Virial theorem: -V/T = 1.979898
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 9 -106.594063757 3.30D-05 -5.82D-09 4 1 1 0
Virial theorem: -V/T = 1.979897
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 10 -106.594063758 5.56D-06 -1.70D-10 4 1 1 0
Virial theorem: -V/T = 1.979897
@ MULPOP Li 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 11 -106.594063758 8.53D-07 -3.62D-12 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.594063757562 8.53D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.13268816 -2.48098949 -1.38450482 -0.49720583 0.00872583
0.04441768 0.06962262 0.13796329 0.17505241 0.19064124
0.21102905 0.34935866 0.43901197 0.44832128 0.47577872
0.50682860 0.57269952 0.74351226 0.89259781 0.99617337
1.01216699 1.04381740 1.20776344 1.27060964
2 B1 -0.58647851 0.03596624 0.12741391 0.19296288 0.34053874
0.46258367 0.50246605 0.56127447 0.72092572 0.97711517
1.16358975 1.26665328 1.37590497 1.37721689 1.42692874
1.65072967 2.03380140 2.66251499 3.39516192 4.18612512
4.81950446
3 B2 -0.58647851 0.03596624 0.12741391 0.19296288 0.34053874
0.46258367 0.50246605 0.56127447 0.72092572 0.97711517
1.16358975 1.26665328 1.37590497 1.37721689 1.42692874
1.65072967 2.03380140 2.66251499 3.39516192 4.18612512
4.81950446
4 A2 0.17505241 0.47577872 0.50682860 1.01216699 1.20776344
1.27060964 1.33241603 1.99772838 2.51707036 4.87845892
6.05043198 11.99831221 12.04396710 15.24552442 15.56021255
31.94768182
E(LUMO) : 0.00872583 au (symmetry 1)
- E(HOMO) : -0.49720583 au (symmetry 1)
------------------------------------------
gap : 0.50593166 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 3.038 1.153
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.594063757562
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -121.594063757562
@ Final gradient norm: 0.000000852805
Date and time (Linux) : Wed Jan 22 22:16:37 2020
Host name : cribbar001
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0003 0.9669 0.1968 -0.0305 -0.0096 0.0225 -0.0455
2 Li :s 0.0005 0.0751 -0.2386 0.3902 -0.1058 0.0483 0.0678
3 Li :s 0.0017 0.0018 -0.0513 -0.1858 -13.6058 12.1769 -38.1912
4 Li :s 0.0029 -0.0354 -0.0468 0.1989 23.4384 -27.8894 64.4462
5 Li :s -0.0001 0.0014 0.0016 -0.0090 -3.2528 3.0213 -6.1282
6 Li :pz 0.0002 0.0328 -0.1032 0.2302 0.0125 0.0059 -0.0219
7 Li :pz 0.0021 -0.1956 0.1591 -0.1452 -0.3870 -3.2134 -1.5923
8 Li :pz 0.0001 -0.0065 0.0041 -0.0341 -0.1352 -1.1884 -1.1578
9 Li :pz -0.0000 0.0012 -0.0008 0.0048 0.5191 1.4065 0.7210
10 Li :dxx -0.0001 -0.0022 0.0083 -0.0220 0.0371 0.0412 0.0842
11 Li :dyy -0.0001 -0.0022 0.0083 -0.0220 0.0371 0.0412 0.0842
12 Li :dzz 0.0001 -0.0071 -0.0034 0.0038 -0.0456 -0.4303 -0.1589
13 Li :dxx -0.0006 0.0017 0.0070 0.0236 -0.0982 0.5837 -0.0893
14 Li :dyy -0.0006 0.0017 0.0070 0.0236 -0.0982 0.5837 -0.0893
15 Li :dzz -0.0004 0.0077 0.0064 0.0513 0.0706 1.2878 0.2775
16 Li :dxx -0.0004 0.0049 0.0077 -0.0254 -2.5337 3.2080 -7.0264
17 Li :dyy -0.0004 0.0049 0.0077 -0.0254 -2.5337 3.2080 -7.0264
18 Li :dzz -0.0004 0.0051 0.0056 -0.0457 -2.5692 3.0527 -7.0471
19 Li :fxxz -0.0001 0.0146 -0.0125 0.0101 0.0203 0.1644 0.0672
20 Li :fyyz -0.0001 0.0146 -0.0125 0.0101 0.0203 0.1644 0.0672
21 Li :fzzz -0.0001 0.0119 -0.0145 0.0150 0.0015 0.0591 0.0054
22 Li :fxxz -0.0002 0.0148 -0.0131 0.0146 0.0515 0.3451 0.1909
23 Li :fyyz -0.0002 0.0148 -0.0131 0.0146 0.0515 0.3451 0.1909
24 Li :fzzz -0.0002 0.0151 -0.0132 0.0117 0.0563 0.3594 0.2027
25 Li :g500 0.0000 0.0001 0.0004 -0.0023 0.0068 0.0001 0.0120
26 Li :g500 0.0000 0.0002 0.0007 -0.0046 0.0137 0.0001 0.0239
27 Li :g500 0.0000 -0.0007 0.0009 -0.0073 -0.0037 -0.0810 -0.0206
28 Li :g500 0.0000 0.0001 0.0004 -0.0023 0.0068 0.0001 0.0120
29 Li :g500 0.0000 -0.0007 0.0009 -0.0073 -0.0037 -0.0810 -0.0206
30 Li :g500 0.0000 -0.0013 0.0004 -0.0052 -0.0127 -0.0920 -0.0399
31 F :s 1.0018 -0.0053 0.0082 0.0010 -0.0004 0.0020 0.0002
32 F :s 0.0086 0.2291 -0.9282 0.0515 0.0196 -0.0213 -0.0292
33 F :s 0.0004 -0.0066 0.0077 -0.0288 0.0030 -0.0275 -0.0111
34 F :s -0.0028 -0.0132 -0.0054 -0.0062 -0.0063 -0.0247 -0.0494
35 F :s -0.0049 0.0381 -0.0347 0.0573 0.3744 2.7040 1.5238
36 F :pz 0.0004 -0.1388 -0.0198 -0.9883 0.0396 -0.0479 -0.0496
37 F :pz -0.0008 -0.0146 0.0095 -0.0413 -0.0025 0.0774 0.0031
38 F :pz 0.0003 0.0525 -0.0049 0.1520 0.0052 -0.3369 -0.0231
39 F :pz 0.0002 0.0152 0.0099 -0.0680 -0.0744 -0.5475 -0.3591
46 F :dxx 0.0002 -0.0057 0.0014 -0.0238 -0.0004 -0.0319 -0.0160
47 F :dyy 0.0002 -0.0057 0.0014 -0.0238 -0.0004 -0.0319 -0.0160
48 F :dzz 0.0001 -0.0013 -0.0029 -0.0202 0.0015 -0.0040 -0.0147
52 F :fxxz -0.0000 -0.0038 0.0025 -0.0161 -0.0009 0.0249 -0.0013
53 F :fyyz -0.0000 -0.0038 0.0025 -0.0161 -0.0009 0.0249 -0.0013
54 F :fzzz 0.0000 -0.0062 0.0032 -0.0190 -0.0013 0.0251 -0.0011
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0219 0.0000 -0.0527 0.0199 -0.0332 -0.1097 0.2215
2 Li :s 0.0470 0.0000 -0.2088 0.1968 0.0525 -0.3942 0.3113
3 Li :s 22.1557 -0.0000 -52.4273 36.5330 -32.4055 65.9128 2.0661
4 Li :s -52.5611 -0.0000 90.1749 -48.7318 87.8641 -91.4701 -21.9129
5 Li :s 3.6535 -0.0000 -5.7647 3.0869 -4.1974 4.4470 0.9340
6 Li :pz -0.0126 -0.0000 0.0442 -0.0212 -0.0224 0.0717 -0.0089
7 Li :pz -7.1596 -0.0000 0.4863 7.1785 16.3582 11.6194 -8.4117
8 Li :pz -2.6897 -0.0000 0.0996 2.7644 2.9988 1.8776 -0.3216
9 Li :pz 1.1183 -0.0000 -0.0194 -0.8781 -0.7462 -0.4513 0.0427
10 Li :dxx -0.0328 0.4222 -0.1589 -0.3426 -0.1183 0.3610 0.0215
11 Li :dyy -0.0328 -0.4222 -0.1589 -0.3426 -0.1183 0.3610 0.0215
12 Li :dzz -0.5903 -0.0000 0.4281 1.3017 1.3087 1.3661 -1.4558
13 Li :dxx 1.8872 -1.8949 0.4634 -0.1436 -3.3357 -3.6823 0.5364
14 Li :dyy 1.8872 1.8949 0.4634 -0.1436 -3.3357 -3.6823 0.5364
15 Li :dzz 1.3284 0.0000 -1.8835 -3.9928 -2.7108 -3.5678 4.9324
16 Li :dxx 5.9521 0.9229 -10.8536 5.2002 -11.0303 11.4165 3.2134
17 Li :dyy 5.9521 -0.9229 -10.8536 5.2002 -11.0303 11.4165 3.2134
18 Li :dzz 6.6466 0.0000 -9.8094 6.3158 -11.6001 11.0803 2.3884
19 Li :fxxz 0.3520 0.0118 -0.0739 -0.4214 -0.7499 -0.3391 -0.1464
20 Li :fyyz 0.3520 -0.0118 -0.0739 -0.4214 -0.7499 -0.3391 -0.1464
21 Li :fzzz 0.1408 0.0000 -0.0302 -0.1021 -0.2928 -0.0643 -0.0840
22 Li :fxxz 0.7847 -0.0301 0.0128 -0.8117 -1.8220 -1.4073 1.2916
23 Li :fyyz 0.7847 0.0301 0.0128 -0.8117 -1.8220 -1.4073 1.2916
24 Li :fzzz 0.7840 0.0000 -0.0670 -0.9726 -1.7580 -1.1646 0.2594
25 Li :g500 -0.0465 0.1439 -0.0582 -0.0644 0.0405 0.1476 0.0706
26 Li :g500 -0.0930 0.0000 -0.1163 -0.1287 0.0810 0.2953 0.1413
27 Li :g500 -0.1127 0.1447 0.0523 0.2189 0.1947 0.4385 -0.3985
28 Li :g500 -0.0465 -0.1439 -0.0582 -0.0644 0.0405 0.1476 0.0706
29 Li :g500 -0.1127 -0.1447 0.0523 0.2189 0.1947 0.4385 -0.3985
30 Li :g500 -0.0876 -0.0000 0.1124 0.3147 0.2024 0.3336 -0.5119
31 F :s 0.0107 -0.0000 0.0061 0.0057 -0.0233 -0.0188 0.0365
32 F :s 0.1163 -0.0000 0.0267 -0.0521 0.0596 0.0193 0.1566
33 F :s -0.1276 -0.0000 -0.0870 -0.0659 0.3100 0.2881 -0.5525
34 F :s -0.0945 -0.0000 -0.2221 -0.1735 0.4767 0.9861 -2.4032
35 F :s 6.5135 0.0000 0.7227 -5.3931 -15.3672 -13.0844 15.7660
36 F :pz -0.0079 0.0000 -0.0522 -0.1060 0.0888 -0.0262 0.0532
37 F :pz 0.2063 -0.0000 -0.0449 -0.1150 -0.4238 -0.0687 -0.1595
38 F :pz -0.8804 0.0000 0.1970 0.5430 1.7987 0.3198 0.5995
39 F :pz -1.1630 -0.0000 0.0151 1.3471 2.7685 2.2169 -1.2973
40 F :dxx -0.0033 0.0003 -0.0027 -0.0022 0.0084 0.0066 -0.0137
41 F :dyy -0.0033 -0.0003 -0.0027 -0.0022 0.0084 0.0066 -0.0137
42 F :dzz -0.0041 -0.0000 -0.0015 -0.0026 0.0110 0.0094 -0.0136
43 F :dxx -0.0105 0.0003 -0.0067 -0.0041 0.0256 0.0215 -0.0414
44 F :dyy -0.0105 -0.0003 -0.0067 -0.0041 0.0256 0.0215 -0.0414
45 F :dzz -0.0073 -0.0000 -0.0064 -0.0055 0.0170 0.0218 -0.0435
46 F :dxx -0.1315 -0.0004 -0.0990 -0.0583 0.3434 0.3822 -0.7949
47 F :dyy -0.1315 0.0004 -0.0990 -0.0583 0.3434 0.3822 -0.7949
48 F :dzz -0.0608 -0.0000 -0.1060 -0.1063 0.2003 0.3495 -0.8141
52 F :fxxz 0.0678 -0.0004 -0.0153 -0.0343 -0.1391 -0.0148 -0.0456
53 F :fyyz 0.0678 0.0004 -0.0153 -0.0343 -0.1391 -0.0148 -0.0456
54 F :fzzz 0.0681 -0.0000 -0.0166 -0.0339 -0.1403 -0.0170 -0.0476
56 F :g500 -0.0020 -0.0000 -0.0019 -0.0013 0.0049 0.0050 -0.0106
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1085 0.0011 0.0295 -0.0123 0.0582 -0.0046 0.0000
2 Li :px 0.0884 -0.0811 -0.1754 -0.3438 0.8785 1.4886 0.0000
3 Li :px -0.0128 0.7139 2.3356 1.1737 -2.5075 0.1105 0.0000
4 Li :px 0.0020 -1.3859 -1.2311 -0.4724 0.8044 -0.0334 -0.0000
5 Li :dxz -0.0339 0.0890 -0.1767 0.8947 0.4125 0.8702 0.0000
6 Li :dxz 0.0288 -0.2801 1.0760 -3.9610 -2.7319 -3.2148 0.0000
7 Li :dxz -0.0162 0.1429 -0.6134 1.7807 0.6854 0.7936 -0.0000
8 Li :fxxx -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 -0.0850
9 Li :fxyy -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 0.2550
10 Li :fxzz -0.0188 0.0237 0.0589 0.0573 -0.1381 -0.1276 0.0000
11 Li :fxxx -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 0.2650
12 Li :fxyy -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 -0.7949
13 Li :fxzz -0.0069 -0.0342 -0.0920 -0.1510 0.1986 0.9509 -0.0000
14 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 -0.0055
15 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 0.0165
16 Li :g500 -0.0038 0.0276 -0.0668 0.2988 0.1593 0.3952 0.0000
17 F :px -0.9043 0.0483 -0.1171 -0.1153 -0.2046 0.0399 0.0000
18 F :px -0.0021 0.0211 0.0373 0.0879 -0.0698 -0.3516 0.0000
19 F :px 0.0312 -0.0937 -0.1603 -0.3927 0.2960 1.4835 -0.0000
20 F :px -0.0235 -0.0359 -0.1884 0.1365 0.3789 -2.3307 -0.0000
23 F :dxz 0.0240 0.0040 0.0212 0.0091 -0.0431 -0.0558 0.0000
27 F :fxxx -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 0.0020
28 F :fxyy -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 -0.0061
29 F :fxzz -0.0109 0.0102 0.0147 0.0391 -0.0324 -0.1367 -0.0000
Orbital 8 9 10 11
1 Li :px -0.0955 0.2982 -0.0202 0.0532
2 Li :px 1.6844 3.6308 9.5084 -6.4445
3 Li :px -1.2673 1.9101 -0.0479 0.2007
4 Li :px 0.3499 -0.5028 0.0263 -0.0586
5 Li :dxz -1.8317 -0.5613 2.7072 1.1993
6 Li :dxz 8.5635 4.9855 -3.5878 -9.7967
7 Li :dxz -1.4821 -0.6436 0.6974 0.9856
8 Li :fxxx -0.0173 0.0606 -0.2609 0.4352
9 Li :fxyy -0.0173 0.0606 -0.2609 0.4352
10 Li :fxzz -0.1970 0.3423 0.4893 -0.7355
11 Li :fxxx 0.0147 -0.7420 -0.7647 0.3530
12 Li :fxyy 0.0147 -0.7420 -0.7647 0.3530
13 Li :fxzz 0.6778 -0.2475 0.3410 0.2328
14 Li :g500 -0.5891 -0.3217 0.7029 0.7172
15 Li :g500 -0.5891 -0.3217 0.7029 0.7172
16 Li :g500 -0.5860 -0.2125 0.9025 0.7083
17 F :px -0.2477 -0.2657 0.0815 -0.3278
18 F :px -0.3756 0.0114 -0.4156 0.1331
19 F :px 1.6198 -0.0465 1.8403 -0.7549
20 F :px -1.7186 -2.9929 -8.9445 5.1660
21 F :dxz 0.0015 -0.0064 -0.0093 0.0112
22 F :dxz 0.0060 0.0015 0.0064 -0.0383
23 F :dxz 0.0120 0.1030 0.2139 -0.4355
27 F :fxxx -0.1614 -0.0039 -0.1889 0.0900
28 F :fxyy -0.1614 -0.0039 -0.1889 0.0900
29 F :fxzz -0.1646 0.0017 -0.1899 0.1053
30 F :g500 0.0002 -0.0042 -0.0073 0.0116
31 F :g500 0.0002 -0.0042 -0.0073 0.0116
32 F :g500 0.0002 -0.0042 -0.0071 0.0121
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1085 0.0011 0.0295 -0.0123 0.0582 -0.0046 0.0000
2 Li :py 0.0884 -0.0811 -0.1754 -0.3438 0.8785 1.4886 0.0000
3 Li :py -0.0128 0.7139 2.3356 1.1737 -2.5075 0.1105 0.0000
4 Li :py 0.0020 -1.3859 -1.2311 -0.4724 0.8044 -0.0334 -0.0000
5 Li :dyz -0.0339 0.0890 -0.1767 0.8947 0.4125 0.8702 0.0000
6 Li :dyz 0.0288 -0.2801 1.0760 -3.9610 -2.7319 -3.2148 0.0000
7 Li :dyz -0.0162 0.1429 -0.6134 1.7807 0.6854 0.7936 -0.0000
8 Li :fxxy -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 0.2550
9 Li :fyyy -0.0095 0.0057 0.0158 0.0025 -0.0500 0.0921 -0.0850
10 Li :fyzz -0.0188 0.0237 0.0589 0.0573 -0.1381 -0.1276 0.0000
11 Li :fxxy -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 -0.7949
12 Li :fyyy -0.0101 -0.0362 -0.1073 -0.0344 0.2941 -0.3478 0.2650
13 Li :fyzz -0.0069 -0.0342 -0.0920 -0.1510 0.1986 0.9509 -0.0000
14 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 0.0165
15 Li :g500 -0.0021 0.0221 -0.0806 0.2936 0.1931 0.3391 -0.0055
16 Li :g500 -0.0038 0.0276 -0.0668 0.2988 0.1593 0.3952 0.0000
17 F :py -0.9043 0.0483 -0.1171 -0.1153 -0.2046 0.0399 0.0000
18 F :py -0.0021 0.0211 0.0373 0.0879 -0.0698 -0.3516 0.0000
19 F :py 0.0312 -0.0937 -0.1603 -0.3927 0.2960 1.4835 -0.0000
20 F :py -0.0235 -0.0359 -0.1884 0.1365 0.3789 -2.3307 -0.0000
23 F :dyz 0.0240 0.0040 0.0212 0.0091 -0.0431 -0.0558 0.0000
27 F :fxxy -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 -0.0061
28 F :fyyy -0.0041 0.0093 0.0146 0.0395 -0.0279 -0.1413 0.0020
29 F :fyzz -0.0109 0.0102 0.0147 0.0391 -0.0324 -0.1367 -0.0000
Orbital 8 9 10 11
1 Li :py -0.0955 0.2982 -0.0202 0.0532
2 Li :py 1.6844 3.6308 9.5084 -6.4445
3 Li :py -1.2673 1.9101 -0.0479 0.2007
4 Li :py 0.3499 -0.5028 0.0263 -0.0586
5 Li :dyz -1.8317 -0.5613 2.7072 1.1993
6 Li :dyz 8.5635 4.9855 -3.5878 -9.7967
7 Li :dyz -1.4821 -0.6436 0.6974 0.9856
8 Li :fxxy -0.0173 0.0606 -0.2609 0.4352
9 Li :fyyy -0.0173 0.0606 -0.2609 0.4352
10 Li :fyzz -0.1970 0.3423 0.4893 -0.7355
11 Li :fxxy 0.0147 -0.7420 -0.7647 0.3530
12 Li :fyyy 0.0147 -0.7420 -0.7647 0.3530
13 Li :fyzz 0.6778 -0.2475 0.3410 0.2328
14 Li :g500 -0.5891 -0.3217 0.7029 0.7172
15 Li :g500 -0.5891 -0.3217 0.7029 0.7172
16 Li :g500 -0.5860 -0.2125 0.9025 0.7083
17 F :py -0.2477 -0.2657 0.0815 -0.3278
18 F :py -0.3756 0.0114 -0.4156 0.1331
19 F :py 1.6198 -0.0465 1.8403 -0.7549
20 F :py -1.7186 -2.9929 -8.9445 5.1660
21 F :dyz 0.0015 -0.0064 -0.0093 0.0112
22 F :dyz 0.0060 0.0015 0.0064 -0.0383
23 F :dyz 0.0120 0.1030 0.2139 -0.4355
27 F :fxxy -0.1614 -0.0039 -0.1889 0.0900
28 F :fyyy -0.1614 -0.0039 -0.1889 0.0900
29 F :fyzz -0.1646 0.0017 -0.1899 0.1053
30 F :g500 0.0002 -0.0042 -0.0073 0.0116
31 F :g500 0.0002 -0.0042 -0.0073 0.0116
32 F :g500 0.0002 -0.0042 -0.0071 0.0121
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8443 1.6971 0.8575 -3.0629 0.0372 0.0000 0.0484
2 Li :dxy 3.7898 -7.9053 -3.7996 11.4553 -0.8433 -0.0000 0.1875
3 Li :dxy -1.8457 1.6356 0.7489 -1.4262 0.0979 0.0000 -0.0197
4 Li :fxyz -0.0235 -0.2151 0.4509 0.0176 -0.6245 0.0000 1.5889
5 Li :fxyz 0.0601 0.6139 -1.1773 0.0099 0.2916 -0.0000 -1.0138
6 Li :g500 -0.2877 0.6024 0.2761 -1.0670 0.2018 -0.2887 0.0027
7 Li :g500 -0.2877 0.6024 0.2761 -1.0670 0.2018 0.2887 0.0027
8 Li :g500 -0.2894 0.5762 0.3339 -1.1078 -0.6239 0.0000 -0.1788
9 F :dxy -0.0005 -0.0021 0.0006 -0.0044 -0.0159 0.0000 0.0098
10 F :dxy -0.0006 0.0028 -0.0147 -0.0079 0.0238 -0.0000 0.0005
11 F :dxy 0.0007 0.0333 -0.1136 -0.0181 0.3466 -0.0000 -0.0688
13 F :fxyz 0.0008 -0.0088 0.0157 0.0120 -0.0244 0.0000 0.0292
14 F :g500 -0.0003 -0.0012 0.0026 -0.0012 -0.0121 0.0002 0.0044
15 F :g500 -0.0003 -0.0012 0.0026 -0.0012 -0.0121 -0.0002 0.0044
16 F :g500 -0.0002 -0.0015 0.0023 -0.0019 -0.0127 -0.0000 0.0042
Orbital 8 9 10
1 Li :dxy 0.8934 -0.8179 0.1347
2 Li :dxy -9.8636 -0.6280 1.8060
3 Li :dxy 0.9512 0.0582 -0.1615
4 Li :fxyz 0.1816 -1.2694 0.2616
5 Li :fxyz -0.0723 0.4298 -0.1858
6 Li :g500 1.0822 0.1421 -0.2088
7 Li :g500 1.0822 0.1421 -0.2088
8 Li :g500 1.1389 -0.3236 -0.2471
9 F :dxy -0.0044 -0.0065 -0.0411
10 F :dxy -0.0262 0.1863 -0.0070
11 F :dxy -0.1733 1.8348 -0.0464
12 F :fxyz 0.0051 0.0023 -0.0909
13 F :fxyz -0.0089 -0.0040 1.0860
14 F :g500 0.0027 -0.0355 -0.0267
15 F :g500 0.0027 -0.0355 -0.0267
16 F :g500 0.0025 -0.0334 -0.0319
Total CPU time used in SIRIUS : 3.08 seconds
Total wall time used in SIRIUS : 1.19 seconds
Date and time (Linux) : Wed Jan 22 22:16:37 2020
Host name : cribbar001
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -106.9675957515057121
Iter. 1: Coupled cluster CC2 energy : -106.9674923774319240
Iter. 2: Coupled cluster CC2 energy : -106.9702907554620879
Iter. 3: Coupled cluster CC2 energy : -106.9711104493755442
Iter. 4: Coupled cluster CC2 energy : -106.9710324867678821
Iter. 5: Coupled cluster CC2 energy : -106.9710253509219342
Iter. 6: Coupled cluster CC2 energy : -106.9710859901780253
Iter. 7: Coupled cluster CC2 energy : -106.9710922592831110
Iter. 8: Coupled cluster CC2 energy : -106.9710882771769604
Iter. 9: Coupled cluster CC2 energy : -106.9710881937422471
Iter. 10: Coupled cluster CC2 energy : -106.9710880282575687
Iter. 11: Coupled cluster CC2 energy : -106.9710879191339785
Iter. 12: Coupled cluster CC2 energy : -106.9710879506731231
Iter. 13: Coupled cluster CC2 energy : -106.9710879538362036
CC2 energy converged to within 0.10D-07 is -106.971087953836
Final 2-norm of the CC vector function: 9.86580759D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5940637576
Total MP2 energy: -106.9675957515
Total CC2 energy: -106.9710879538
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2123442802 5.7781817929
2 0.2911737020 7.9232394763
3 0.3201829439 8.7126211035
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.758743673649917
@@ 1 2 -106.679914251860154
@@ 1 3 -106.650905009950890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7478 %
Double Excitation Contribution : 7.2522 %
||T1||/||T2|| : 3.5762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.731261 |
| 1 1 | 3 4 | 171 | | -0.539916 |
| 1 1 | 6 4 | 174 | | 0.194224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.063854 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.063384 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.058428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.192611
Printed all double excitations greater than 0.053860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5759 %
Double Excitation Contribution : 7.4241 %
||T1||/||T2|| : 3.5313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.839296 |
| 1 1 | 4 4 | 172 | | -0.385812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.072798 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.071213 |
| 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.055220 |
| 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.055220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.192433
Printed all double excitations greater than 0.054494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3422 %
Double Excitation Contribution : 7.6578 %
||T1||/||T2|| : 3.4725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.615940 |
| 1 1 | 3 4 | 171 | | 0.656337 |
| 1 1 | 6 4 | 174 | | -0.240099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.062544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.192190
Printed all double excitations greater than 0.055346
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2104595176 5.7268947941
2 0.2889195189 7.8619000341
3 0.3194558262 8.6928352245
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.760628436233659
@@ 1 2 -106.682168434953212
@@ 1 3 -106.651632127648156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5361 %
Double Excitation Contribution (+/-): 0.8422 % / 1.6217 %
||T1||/||T2|| : 6.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.739291 |
| 1 1 | 3 4 | 171 | | -0.555391 |
| 1 1 | 7 4 | 175 | | -0.200331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.008032 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009355 |
| 1 1 1 1 | 29 1 4 3 | 197 113 | (+) 19419 | -0.006564 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.006801 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009807 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.007025 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011109 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008065 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.006391 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.007279 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.006727 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.006404 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007314 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.006684 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010617 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.025110 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.028931 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009254 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.015114 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.015341 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007280 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.008537 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011738 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.008026 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.015796 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.020064 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011012 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011256 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006858 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008551 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.006322 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008700 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010322 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.017454 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020718 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.015267 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.016801 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022371 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025906 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.019222 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021130 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015937 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.017940 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.013934 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015163 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.011071 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.012332 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.007033 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.007790 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.006802 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007160 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.006431 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007089 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011505 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.014731 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.010031 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.011216 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.015782 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019189 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.012920 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.014349 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012165 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.013910 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.010037 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010980 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007883 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.008839 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.006918 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008700 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010322 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.017454 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020718 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.015267 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.016801 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022371 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025906 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.019222 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021130 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015937 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.017940 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.013934 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015163 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.011071 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.012332 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.007033 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.007790 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.006802 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007160 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.006431 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007089 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011505 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.014731 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.010031 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.011216 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.015782 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019189 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.012920 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.014349 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012165 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.013910 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.010037 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010980 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007883 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.008839 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.006918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.006279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2615 %
Double Excitation Contribution (+/-): 0.9220 % / 1.8165 %
||T1||/||T2|| : 5.9596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.840847 |
| 1 1 | 4 4 | 172 | | -0.405161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.035335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.033097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9220 %
Double Excitation Contribution (+/-): 1.0308 % / 2.0472 %
||T1||/||T2|| : 5.6115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.636820 |
| 1 1 | 3 4 | 171 | | 0.664864 |
| 1 1 | 6 4 | 174 | | -0.246568 |
| 1 1 | 7 4 | 175 | | 0.203711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.035199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035088
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2852745720 7.7627159839
2 0.3312506320 9.0137882161
3 0.3535247669 9.6198982606
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.685813381841342
@@ 2 2 -106.639837321873841
@@ 2 3 -106.617563186910459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7184 %
Double Excitation Contribution : 7.2816 %
||T1||/||T2|| : 3.5684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.820843 |
| 2 1 | 2 4 | 95 | | -0.453732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.066884 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.068085 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056372 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.057218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.192581
Printed all double excitations greater than 0.053969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3146 %
Double Excitation Contribution : 6.6854 %
||T1||/||T2|| : 3.7360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.734968 |
| 1 2 | 3 1 | 127 | | -0.535060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.193199
Printed all double excitations greater than 0.051712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5010 %
Double Excitation Contribution : 7.4990 %
||T1||/||T2|| : 3.5121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.464622 |
| 2 1 | 2 4 | 95 | | 0.792910 |
| 2 1 | 4 4 | 97 | | 0.264100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.062882 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.063443 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.056559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192355
Printed all double excitations greater than 0.054769
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2842909855 7.7359512335
2 0.3291607218 8.9569188690
3 0.3526406367 9.5958398539
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.686796968349555
@@ 2 2 -106.641927231990394
@@ 2 3 -106.618447317112384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2693 %
Double Excitation Contribution (+/-): 0.8820 % / 1.8488 %
||T1||/||T2|| : 5.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.832086 |
| 2 1 | 2 4 | 95 | | -0.473100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.033853 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.034539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7259 %
Double Excitation Contribution (+/-): 0.7005 % / 1.5736 %
||T1||/||T2|| : 6.5554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.739739 |
| 1 2 | 3 1 | 127 | | -0.547199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009193 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010350 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006686 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.010763 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.021597 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.018561 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.027479 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.022905 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.019263 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016256 |
| 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.012243 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.008332 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008329 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.008625 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010147 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.017297 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.020191 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.014886 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.016362 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.022107 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025123 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.018500 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.020080 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.015601 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017164 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013261 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.014313 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.010368 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.011030 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006902 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.007291 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.006809 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007315 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.006531 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007415 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.006784 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014189 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.012097 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.019146 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.015271 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.014387 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011549 |
| 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.008603 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006167 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.006826 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011187 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014097 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.009541 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.010697 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015363 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018341 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.012153 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.013341 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.011777 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.013189 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009398 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010203 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.007252 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007762 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | -0.008187 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.006643 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.020069 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012320 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.022784 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.015455 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.008777 |
| 2 1 1 1 | 4 33 4 4 | 97 201 | (+) 39297 | 0.006273 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.012213 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.008795 |
| 2 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.006979 |
| 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.009353 |
| 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | -0.006653 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.014821 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007705 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.016418 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.024490 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.024628 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.008934 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.013044 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.012502 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.009767 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.011480 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.016624 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.016940 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.009455 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.009070 |
| 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.006921 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007807 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.007828 |
| 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | 0.006053 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.007159 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.009731 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.011862 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.008595 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.006032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1311 %
Double Excitation Contribution (+/-): 0.9462 % / 1.9227 %
||T1||/||T2|| : 5.8186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.489994 |
| 2 1 | 2 4 | 95 | | 0.801471 |
| 2 1 | 4 4 | 97 | | 0.277973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007122 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007912 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013596 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008532 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013963 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007672 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.022346 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.022243 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007462 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008087 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013966 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.015137 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.012966 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.013985 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.016047 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017614 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015666 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.016979 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010095 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.011324 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010089 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010926 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.008135 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009010 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.018938 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010995 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.019694 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009012 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.031169 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.032106 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010743 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.016280 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.016495 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.008045 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.008659 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.012699 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012735 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.020782 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.018950 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.019061 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.019862 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.027397 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.022098 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.023601 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.016987 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.018806 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.015658 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.016531 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.012556 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.013395 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.007657 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008224 |
| 2 1 1 1 | 15 27 3 3 | 77 139 | (+) 27125 | -0.007586 |
| 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007758 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.006893 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010333 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011275 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.020076 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.022221 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.017320 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.018809 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.024694 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.027359 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.021513 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.023500 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016867 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.018648 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.015121 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.016404 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.012085 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.013367 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.007415 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008297 |
| 2 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007412 |
| 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007760 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.006897 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.008142 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008023 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.006994 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008065 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.008421 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.010641 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010684 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.008338 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007505 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.024373 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.016003 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.012319 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.014037 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.018341 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.017737 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.015575 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.017045 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.009989 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.011322 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.009859 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.010918 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007958 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009029 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | -0.008722 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.010707 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.010038 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.012032 |
| 1 1 2 1 | 35 26 1 3 | 159 138 | (-) 27011 | 0.006904 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007904 |
| 1 1 2 1 | 45 26 1 3 | 169 138 | (-) 27021 | -0.007187 |
| 1 1 2 1 | 49 26 1 3 | 173 138 | (+) 27025 | 0.007133 |
| 1 1 2 1 | 51 26 1 3 | 175 138 | (-) 27027 | 0.006983 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.007328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.006775
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2852745720 7.7627159839
2 0.3312506320 9.0137882161
3 0.3535247669 9.6198982606
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.685813381841342
@@ 3 2 -106.639837321873841
@@ 3 3 -106.617563186910459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7184 %
Double Excitation Contribution : 7.2816 %
||T1||/||T2|| : 3.5684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.820843 |
| 3 1 | 2 4 | 95 | | -0.453732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.066884 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.068085 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057218 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.056372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.192581
Printed all double excitations greater than 0.053969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3146 %
Double Excitation Contribution : 6.6854 %
||T1||/||T2|| : 3.7360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.734968 |
| 1 3 | 3 1 | 143 | | -0.535060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.193199
Printed all double excitations greater than 0.051712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5010 %
Double Excitation Contribution : 7.4990 %
||T1||/||T2|| : 3.5121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.464622 |
| 3 1 | 2 4 | 95 | | 0.792910 |
| 3 1 | 4 4 | 97 | | 0.264100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.062882 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.063443 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.056559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192355
Printed all double excitations greater than 0.054769
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no.141
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2842909855 7.7359512335
2 0.3291607218 8.9569188690
3 0.3526406367 9.5958398539
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.686796968349555
@@ 3 2 -106.641927231990380
@@ 3 3 -106.618447317112384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2693 %
Double Excitation Contribution (+/-): 0.8820 % / 1.8488 %
||T1||/||T2|| : 5.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.832086 |
| 3 1 | 2 4 | 95 | | -0.473100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.033853 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.034539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7259 %
Double Excitation Contribution (+/-): 0.7005 % / 1.5736 %
||T1||/||T2|| : 6.5554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.739739 |
| 1 3 | 3 1 | 143 | | -0.547199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006053 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.014821 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007705 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.016418 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.024490 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.024628 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.008934 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.013044 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.012502 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.007159 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.009731 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010147 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.020191 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.016362 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025123 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.020080 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017164 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.014313 |
| 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.011030 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.007291 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007315 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.010763 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.021597 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.018561 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.027479 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.022905 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.019263 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.009767 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.011480 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.016624 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.016940 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.009455 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.009070 |
| 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.006921 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.006826 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014097 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.010697 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018341 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.013341 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.013189 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010203 |
| 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007762 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.006784 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014189 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.012097 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.019146 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.015271 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.014387 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011549 |
| 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.008603 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006167 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.008187 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007807 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016256 |
| 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.012243 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.008332 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008329 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.022784 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.015455 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009193 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010350 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006686 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.006531 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007415 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.006643 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.020069 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012320 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.008777 |
| 1 1 3 1 | 25 56 1 4 | 165 224 | (+) 43873 | 0.006273 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.007828 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.011862 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.008595 |
| 3 2 1 2 | 30 18 4 1 | 123 242 | (+) 47359 | 0.006979 |
| 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.009353 |
| 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | -0.006653 |
| 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | -0.006053 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.012213 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.008795 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.017297 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011187 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.022107 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015363 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.018500 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.012153 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.015601 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.011777 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006902 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.006809 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.008625 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.014886 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.009541 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013261 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009398 |
| 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.010368 |
| 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.007252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.006032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1311 %
Double Excitation Contribution (+/-): 0.9462 % / 1.9227 %
||T1||/||T2|| : 5.8186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.489994 |
| 3 1 | 2 4 | 95 | | 0.801471 |
| 3 1 | 4 4 | 97 | | 0.277973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007122 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007912 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013596 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008532 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013963 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007672 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.022346 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.022243 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007505 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.024373 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016003 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.012319 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.014037 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.018341 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017737 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015575 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.017045 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009989 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.011322 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.009859 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010918 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007958 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009029 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.018938 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010995 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.019694 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009012 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.031169 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.032106 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010743 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.016280 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.016495 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.008045 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.008659 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.012699 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011275 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.022221 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.018809 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.027359 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.023500 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.018648 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.016404 |
| 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.013367 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008297 |
| 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007760 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.006897 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012735 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.020782 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018950 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.019061 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.019862 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.027397 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.022098 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.023601 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016987 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.018806 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.015658 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.016531 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.012556 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.013395 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.007657 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008224 |
| 3 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007586 |
| 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007758 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.006893 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.008142 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008065 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008023 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.008421 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.010641 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010684 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.008338 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008087 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.015137 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.013985 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017614 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.016979 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.011324 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.010926 |
| 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009010 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | -0.008722 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.010707 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.010038 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.012032 |
| 1 1 3 1 | 19 26 1 3 | 159 138 | (-) 27011 | 0.006904 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007904 |
| 1 1 3 1 | 29 26 1 3 | 169 138 | (-) 27021 | -0.007187 |
| 1 1 3 1 | 33 26 1 3 | 173 138 | (+) 27025 | 0.007133 |
| 1 1 3 1 | 35 26 1 3 | 175 138 | (-) 27027 | 0.006983 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.007328 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007462 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.013966 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.012966 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.016047 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.015666 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010095 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010089 |
| 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.008135 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010333 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.020076 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.017320 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.024694 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.021513 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.016867 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.015121 |
| 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.012085 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.007415 |
| 2 2 3 1 | 29 9 1 4 | 124 102 | (+) 68906 | 0.007412 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.006994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.006775
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3881518910 10.5621502384
2 0.4019255805 10.9369513941
3 0.4031967304 10.9715411421
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.582936062813886
@@ 4 2 -106.569162373360328
@@ 4 3 -106.567891223472301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6995 %
Double Excitation Contribution : 7.3005 %
||T1||/||T2|| : 3.5634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.950538 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.073974 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.076625 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.064720 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.058536 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.064720 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.058536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.192561
Printed all double excitations greater than 0.054039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2139 %
Double Excitation Contribution : 6.7861 %
||T1||/||T2|| : 3.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.579995 |
| 2 3 | 2 1 | 97 | | -0.323191 |
| 3 2 | 1 1 | 65 | | 0.579995 |
| 3 2 | 2 1 | 66 | | -0.323191 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.014727 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.016477 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.010754 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020611 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037692 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032565 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.044551 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.039062 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029077 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026079 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019837 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012832 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013510 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018485 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033530 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028910 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.039160 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.034631 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.025243 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022970 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.017925 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011300 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011894 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.010467 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011904 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020230 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.015552 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024014 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.018719 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016222 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.013437 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012236 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.040671 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.040638 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016507 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020360 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.019714 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.015664 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018485 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033530 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028910 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.039160 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.034631 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.025243 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022970 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.017925 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.012735 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.013820 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.019539 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019793 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.010467 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013437 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.025259 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.014662 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.026161 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012236 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.040671 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.040638 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.016507 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020360 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011000 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.018596 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.013759 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021833 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.016514 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014430 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.011899 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.014727 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016477 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.010754 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011300 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011894 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020611 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037692 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032565 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044551 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039062 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029077 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026079 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019837 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011000 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.018596 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.013759 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021833 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.016514 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014430 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.019714 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.015664 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.012735 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.013820 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.019539 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019793 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.025259 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014662 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.026161 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012832 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013510 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011899 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011904 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020230 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.015552 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024014 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.018719 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.193095
Printed all double excitations greater than 0.010420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3551 %
Double Excitation Contribution : 6.6449 %
||T1||/||T2|| : 3.7482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.583367 |
| 2 3 | 2 1 | 97 | | -0.319476 |
| 3 2 | 1 1 | 65 | | -0.583367 |
| 3 2 | 2 1 | 66 | | 0.319476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014821 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016581 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.010821 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.018316 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036739 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.032394 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044538 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039255 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029203 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026228 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.019953 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012907 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013591 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.018316 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033436 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.028965 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.039345 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034905 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.025500 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023185 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.018104 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011425 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.011999 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.010344 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.017650 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.014581 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023136 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.018348 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.015924 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013238 |
| 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012334 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.040969 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.040918 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016620 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020493 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.019839 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.015761 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018316 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033436 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028965 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.039345 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.034905 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.025500 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023185 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.018104 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.012600 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.013681 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.019322 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019562 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.010344 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013238 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.025444 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.014772 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.026350 |
| 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012334 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.040969 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.040918 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016620 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020493 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010392 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.017650 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.013427 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021252 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.016412 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014423 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011863 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.014821 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016581 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.010821 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011425 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011999 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018316 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036739 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032394 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044538 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039255 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029203 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026228 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019953 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010392 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.017650 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.013427 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021252 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.016412 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014423 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.019839 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.015761 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.012600 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.013681 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019322 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.019562 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.025444 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014772 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.026350 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012907 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013591 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011863 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017650 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.014581 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023136 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.018348 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.015924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.193241
Printed all double excitations greater than 0.010311
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3884595369 10.5705217084
2 0.4000122363 10.8848866507
3 0.4029649290 10.9652335048
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.582628416945440
@@ 4 2 -106.571075717532608
@@ 4 3 -106.568123024884585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1479 %
Double Excitation Contribution (+/-): 0.9537 % / 1.8984 %
||T1||/||T2|| : 5.8362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.972923 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.037892 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.039237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5448 %
Double Excitation Contribution (+/-): 0.7937 % / 1.6615 %
||T1||/||T2|| : 6.3032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.581302 |
| 2 3 | 2 1 | 97 | | -0.341265 |
| 3 2 | 1 1 | 65 | | 0.581302 |
| 3 2 | 2 1 | 66 | | -0.341265 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (+) 56840 | -0.006344 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.007361 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006967 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008238 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008924 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018034 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015972 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022057 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019497 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014556 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013063 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009945 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006441 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006770 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007862 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011060 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015957 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012046 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014146 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017153 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019365 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016088 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017282 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.011747 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012639 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.010858 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011506 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.008609 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.008988 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008967 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007660 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012072 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.009814 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008521 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007097 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.018665 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.020303 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.018905 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.020301 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007404 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008241 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009528 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010175 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.009286 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.009856 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007517 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007831 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007862 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015957 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014146 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019365 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017282 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012639 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011506 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.008988 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.006652 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.007221 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009369 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010258 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009676 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010401 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007097 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.011231 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.012599 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.006641 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007308 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.011709 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.013055 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.018665 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.020303 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.018905 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.020301 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007404 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008241 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009528 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010175 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008098 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.006712 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008347 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010917 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008137 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.008648 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007115 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007577 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006284 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (+) 65706 | -0.006344 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007361 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006967 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008238 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008924 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018034 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015972 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022057 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019497 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014556 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013063 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009945 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011060 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008098 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.006712 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010917 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008648 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007577 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.009286 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.009856 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.007517 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007831 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.006652 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.007221 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009369 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010258 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009676 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010401 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011231 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.012599 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006641 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007308 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.011709 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.013055 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006441 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006770 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006284 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008967 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007660 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012072 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.009814 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008521 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012046 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.017153 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008347 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016088 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008137 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.011747 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007115 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.008609 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.010858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.006268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4352 %
Double Excitation Contribution (+/-): 0.8261 % / 1.7387 %
||T1||/||T2|| : 6.1635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.595034 |
| 2 3 | 2 1 | 97 | | -0.327500 |
| 3 2 | 1 1 | 65 | | -0.595034 |
| 3 2 | 2 1 | 66 | | 0.327500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (+) 56840 | 0.006513 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007557 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.007150 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008455 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.010429 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019185 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.016645 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022830 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020072 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014971 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013418 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.010213 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006612 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006948 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.008246 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.011729 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016592 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.012660 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014637 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.017930 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019941 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016761 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017740 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.012170 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012923 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011221 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011778 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | 0.008906 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.009192 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009867 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007789 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011989 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.009527 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008296 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.006858 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.019232 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.020886 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.019430 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.020863 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007605 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008474 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009784 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010449 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.009528 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.010116 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007711 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.008037 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008246 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016592 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014637 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019941 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017740 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012923 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011778 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.009192 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.006455 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.007008 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009080 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009901 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009328 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010025 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.006858 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.011588 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.012973 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.006854 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007531 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.012084 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.013434 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.019232 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.020886 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.019430 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.020863 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007605 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008474 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009784 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010449 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.008219 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.006564 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008475 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010753 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008109 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008287 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007143 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007253 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (+) 65706 | -0.006513 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007557 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.007150 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008455 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010429 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019185 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016645 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022830 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020072 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014971 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013418 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.010213 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011729 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008219 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.006564 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010753 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008287 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007253 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.009528 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.010116 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007711 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.008037 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.006455 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.007008 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009080 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009901 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.009328 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.010025 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011588 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.012973 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006854 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007531 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.012084 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.013434 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006612 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006948 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009867 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007789 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011989 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.009527 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008296 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012660 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.017930 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008475 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016761 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008109 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.012170 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007143 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.008906 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.006406
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -106.9710879538362036
Iter. 1: Coupled cluster CCSD energy : -106.9650814135714540
Iter. 2: Coupled cluster CCSD energy : -106.9683371525008511
Iter. 3: Coupled cluster CCSD energy : -106.9699745684505245
Iter. 4: Coupled cluster CCSD energy : -106.9698495647260756
Iter. 5: Coupled cluster CCSD energy : -106.9697672158269910
Iter. 6: Coupled cluster CCSD energy : -106.9697529920253487
Iter. 7: Coupled cluster CCSD energy : -106.9697463140029754
Iter. 8: Coupled cluster CCSD energy : -106.9697465071547384
Iter. 9: Coupled cluster CCSD energy : -106.9697484864891806
Iter. 10: Coupled cluster CCSD energy : -106.9697484657944102
Iter. 11: Coupled cluster CCSD energy : -106.9697486389133871
Iter. 12: Coupled cluster CCSD energy : -106.9697487646383252
Iter. 13: Coupled cluster CCSD energy : -106.9697487633939375
CCSD energy converged to within 0.10D-07 is -106.969748763394
Final 2-norm of the CC vector function: 1.18285400D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5940637576
Total RSTAR energy: -106.9710879538
Total CCSD energy: -106.9697487634
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2467345040 6.7139873851
2 0.3295298888 8.9669644126
3 0.3647121583 9.9243226645
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.723014259435303
@@ 1 2 -106.640218874600563
@@ 1 3 -106.605036605133989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5487 %
Double Excitation Contribution : 4.4513 %
||T1||/||T2|| : 4.6331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.711395 |
| 1 1 | 3 4 | 171 | | -0.559838 |
| 1 1 | 6 4 | 174 | | 0.209783 |
| 1 1 | 7 4 | 175 | | -0.199866 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.043587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6039 %
Double Excitation Contribution : 4.3961 %
||T1||/||T2|| : 4.6634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.812807 |
| 1 1 | 4 4 | 172 | | -0.429570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.043935 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.052394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7184 %
Double Excitation Contribution : 4.2816 %
||T1||/||T2|| : 4.7282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.661735 |
| 1 1 | 3 4 | 171 | | 0.617075 |
| 1 1 | 6 4 | 174 | | -0.261351 |
| 1 1 | 7 4 | 175 | | 0.208276 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.041511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041384
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2398756909 6.5273495866
2 0.3243708779 8.8265805847
3 0.3635404008 9.8924375223
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.729873072533948
@@ 1 2 -106.645377885508282
@@ 1 3 -106.606208362583487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5290 %
Double Excitation Contribution (+/-): 0.4215 % / 1.0495 %
||T1||/||T2|| : 8.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.705518 |
| 1 1 | 3 4 | 171 | | -0.573117 |
| 1 1 | 6 4 | 174 | | 0.201953 |
| 1 1 | 7 4 | 175 | | -0.237990 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.005533 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006575 |
| 1 1 1 1 | 29 1 4 3 | 197 113 | (+) 19419 | -0.005366 |
| 1 1 1 1 | 29 1 4 3 | 197 113 | (-) 19419 | -0.005003 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.005282 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007703 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.006144 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009023 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007258 |
| 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005224 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.006005 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005598 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.005494 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.007038 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.014499 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.020742 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.008106 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.011935 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.012457 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.006679 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007054 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010416 |
| 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.004987 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.006091 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010532 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.016198 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.005882 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.009566 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010087 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.005085 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006145 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008327 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.005646 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.005442 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.005738 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.005842 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.009685 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.012393 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.008835 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.010664 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.013592 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.017191 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.012509 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.015379 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010712 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.013467 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.009813 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.012178 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.007897 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010126 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.005077 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.006524 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005775 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.005703 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.007385 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.010173 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.006650 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.008315 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.010860 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.014407 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.009423 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.011943 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.009133 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.011653 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007819 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009870 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.006195 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.008107 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.005411 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.005597 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.005021 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.005937 |
| 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | -0.004962 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.005842 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.009685 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.012393 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.008835 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.010664 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.013592 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.017191 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.012509 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.015379 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010712 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.013467 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.009813 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.012178 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.007897 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010126 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.005077 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.006524 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005775 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.005703 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.007385 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.010173 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.006650 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.008315 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.010860 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.014407 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.009423 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.011943 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.009133 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.011653 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007819 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009870 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.006195 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.008107 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.005411 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.005597 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.005021 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.005937 |
| 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | -0.004962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.004851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5116 %
Double Excitation Contribution (+/-): 0.4305 % / 1.0579 %
||T1||/||T2|| : 8.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789707 |
| 1 1 | 4 4 | 172 | | -0.445164 |
| 1 1 | 6 4 | 174 | | 0.233474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.024506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4463 %
Double Excitation Contribution (+/-): 0.4482 % / 1.1054 %
||T1||/||T2|| : 7.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.683860 |
| 1 1 | 3 4 | 171 | | 0.609226 |
| 1 1 | 6 4 | 174 | | -0.263576 |
| 1 1 | 7 4 | 175 | | 0.219200 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.005535 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006420 |
| 1 1 1 1 | 29 1 4 3 | 197 113 | (+) 19419 | -0.005113 |
| 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.005613 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007790 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.006653 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008973 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007784 |
| 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.006166 |
| 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.005266 |
| 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005276 |
| 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.005640 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.005450 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.016164 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.019955 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021929 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009331 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.011996 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.012238 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007249 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006101 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010391 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008111 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.012007 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.018236 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.007542 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010317 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010702 |
| 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | 0.006050 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | -0.005814 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.009095 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.007594 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007752 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.005852 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.005712 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.010516 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.011665 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.009846 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.011072 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.013846 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.015551 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.013788 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.016049 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.009573 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.011453 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.009884 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.011812 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008135 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010025 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.006105 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005090 |
| 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005877 |
| 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.005461 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.005037 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.008531 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.010531 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.007829 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.009433 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.011220 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014452 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.011140 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.013617 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008636 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.011173 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008456 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010550 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | -0.006876 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | -0.008825 |
| 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.005586 |
| 2 1 2 1 | 17 3 1 4 | 241 171 | (-) 29091 | -0.005107 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.006518 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005500 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.005328 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.005510 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.005712 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.010516 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.011665 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.009846 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.011072 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.013846 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.015551 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.013788 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.016049 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.009573 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.011453 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.009884 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.011812 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008135 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010025 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.006105 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005090 |
| 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005877 |
| 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.005461 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.005037 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.008531 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.010531 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.007829 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.009433 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.011220 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014452 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.011140 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.013617 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008636 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.011173 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008456 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010550 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | -0.006876 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | -0.008825 |
| 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.005586 |
| 3 1 3 1 | 17 3 1 4 | 272 171 | (-) 37027 | -0.005107 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.006518 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005500 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.005328 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.005510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.004986
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3208761022 8.7314829012
2 0.3571775830 9.7192964415
3 0.3935175361 10.7081568672
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.648872661177833
@@ 2 2 -106.612571180418541
@@ 2 3 -106.576231227329686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6884 %
Double Excitation Contribution : 4.3116 %
||T1||/||T2|| : 4.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.771722 |
| 2 1 | 2 4 | 95 | | -0.524701 |
| 2 1 | 4 4 | 97 | | -0.197778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.047670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5886 %
Double Excitation Contribution : 4.4114 %
||T1||/||T2|| : 4.6550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.714808 |
| 1 2 | 3 1 | 127 | | -0.554381 |
| 1 2 | 7 1 | 131 | | -0.204910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.044422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6851 %
Double Excitation Contribution : 4.3149 %
||T1||/||T2|| : 4.7091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.561801 |
| 2 1 | 2 4 | 95 | | 0.734619 |
| 2 1 | 4 4 | 97 | | 0.294934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.044542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195637
Printed all double excitations greater than 0.041545
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3187359878 8.6732474246
2 0.3521402074 9.5822224785
3 0.3920996370 10.6695738704
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.651012775627734
@@ 2 2 -106.617608556025772
@@ 2 3 -106.577649126415736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5229 %
Double Excitation Contribution (+/-): 0.4045 % / 1.0725 %
||T1||/||T2|| : 8.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.768194 |
| 2 1 | 2 4 | 95 | | -0.543313 |
| 2 1 | 3 4 | 96 | | -0.205245 |
| 2 1 | 4 4 | 97 | | -0.216222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 36 3 2 | 93 92 | (-) 17929 | 0.005403 |
| 2 1 1 1 | 27 25 2 3 | 58 137 | (-) 26714 | 0.004993 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.006075 |
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008546 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007111 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009883 |
| 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005605 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.006723 |
| 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005937 |
| 2 1 1 1 | 21 25 3 3 | 83 137 | (+) 26739 | 0.005733 |
| 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006180 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008805 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.006063 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.009922 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006148 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.019029 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023748 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.005453 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006319 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011141 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013035 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.010382 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.012084 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.014764 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017607 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.014699 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.017498 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010718 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013252 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010786 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013123 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.008840 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.011077 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.005273 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.006832 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005465 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006412 |
| 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006073 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006202 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007126 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013076 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.016133 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006040 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.009088 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009499 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.005116 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | -0.005260 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007814 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008377 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.007690 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.008163 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012801 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.009359 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.011582 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007961 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010135 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.007623 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009133 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | 0.006225 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | -0.007599 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.007815 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009301 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.006750 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008047 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.010757 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012855 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.009498 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.011539 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008254 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010012 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007398 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009037 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | 0.005962 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | -0.007522 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.006299 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.005633 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.004862 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005164 |
| 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | 0.004990 |
| 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | 0.004991 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.009950 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.013127 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.013542 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007889 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.006952 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011472 |
| 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | 0.004992 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.005619 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.007487 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.012669 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.009205 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.012016 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.013668 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.017607 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.014674 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.017625 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.010628 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013300 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010914 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013196 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.008985 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.011152 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.005937 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.004928 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006856 |
| 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.005064 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.005350 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.006839 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005539 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.006415 |
| 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006088 |
| 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.004870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.004861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6158 %
Double Excitation Contribution (+/-): 0.3449 % / 1.0393 %
||T1||/||T2|| : 8.4406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.707162 |
| 1 2 | 3 1 | 127 | | -0.563275 |
| 1 2 | 7 1 | 131 | | -0.227243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.007446 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.008564 |
| 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.005547 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.006670 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.014260 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.012756 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.020435 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.018397 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.016582 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.014859 |
| 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.011351 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.007938 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007868 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.005886 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.009920 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.012433 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.008788 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.010565 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.013957 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.017250 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.012231 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.014794 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.010969 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.013439 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.009556 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.011703 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.007478 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.009073 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.005098 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.006164 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.004904 |
| 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.006047 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.005917 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006816 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.005022 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.010949 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.009686 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.016137 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.013973 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.013622 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011701 |
| 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.008835 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006420 |
| 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.006038 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.007415 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.010000 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.006441 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.008071 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.010955 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.014187 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.008976 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.011235 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.009199 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.011451 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007469 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009319 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.005740 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007119 |
| 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.005031 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.005612 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.005405 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.005625 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.005062 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.010464 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.007252 |
| 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.004841 |
| 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.005520 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.013971 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.010518 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.006216 |
| 2 1 1 1 | 4 33 4 4 | 97 201 | (+) 39297 | 0.004878 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.008045 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.006342 |
| 2 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.005005 |
| 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.006524 |
| 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | -0.005049 |
| 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.004959 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006714 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.008009 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.014116 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.016631 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.006625 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.009475 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.009394 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.005138 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.006367 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.010907 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.012812 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.007540 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.007540 |
| 1 1 2 1 | 42 17 1 4 | 166 185 | (-) 36230 | -0.004975 |
| 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.005904 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | 0.005719 |
| 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | 0.004940 |
| 1 1 2 1 | 48 23 1 4 | 172 191 | (-) 37412 | 0.005172 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.005414 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.005065 |
| 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | 0.006340 |
| 1 1 2 1 | 41 56 1 4 | 165 224 | (-) 43873 | -0.005057 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.005618 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.007583 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.008101 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.006459 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006340 |
| 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | 0.005057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.004706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4772 %
Double Excitation Contribution (+/-): 0.4327 % / 1.0901 %
||T1||/||T2|| : 8.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.590612 |
| 2 1 | 2 4 | 95 | | 0.725890 |
| 2 1 | 4 4 | 97 | | 0.306933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006656 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005550 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007714 |
| 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.005375 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006849 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007654 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.005194 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015022 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018812 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.008626 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.009952 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.008463 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.009696 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.011117 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.013225 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.012022 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.014115 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007734 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009723 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.008492 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010309 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007029 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.008773 |
| 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.005307 |
| 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005223 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.008334 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.005599 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.009351 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005446 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017676 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.022031 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.008793 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.012349 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.012772 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007110 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.006874 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.010708 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.007394 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.010915 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.010452 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.011297 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010082 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.016595 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013342 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015985 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.010078 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.013105 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010201 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.012376 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.008358 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010311 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005085 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006443 |
| 2 1 1 1 | 15 27 3 3 | 77 139 | (+) 27125 | -0.005021 |
| 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005877 |
| 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005702 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005124 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005912 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.010501 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.012369 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.009459 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.011058 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014157 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.016949 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013257 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015933 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010639 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.013040 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010055 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.012281 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008158 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010262 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005020 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006469 |
| 2 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.004958 |
| 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005879 |
| 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005700 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.008331 |
| 2 1 1 1 | 9 30 1 3 | 9 142 | (-) 27645 | -0.005176 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.006827 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005550 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.006385 |
| 2 1 1 1 | 23 30 2 3 | 54 142 | (-) 27690 | -0.004961 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.005104 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.005988 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.007392 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005566 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.005133 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.006211 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.008440 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.010281 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010489 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.006430 |
| 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005118 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009071 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013791 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.010697 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.008074 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.009686 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.013050 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.013499 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.012150 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.014198 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007992 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009776 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.008476 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.010335 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007006 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.008807 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | -0.005647 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.007999 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.006632 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.009266 |
| 1 1 2 1 | 35 26 1 3 | 159 138 | (-) 27011 | 0.005290 |
| 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.006211 |
| 1 1 2 1 | 45 26 1 3 | 169 138 | (-) 27021 | -0.005608 |
| 1 1 2 1 | 49 26 1 3 | 173 138 | (+) 27025 | 0.005488 |
| 1 1 2 1 | 51 26 1 3 | 175 138 | (-) 27027 | 0.005713 |
| 4 1 3 1 | 3 37 1 2 | 183 93 | (-) 18215 | 0.005088 |
| 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.005349 |
| 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005248 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.006731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.004936
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3208761022 8.7314829012
2 0.3571775830 9.7192964415
3 0.3935175361 10.7081568672
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.648872661177833
@@ 3 2 -106.612571180418541
@@ 3 3 -106.576231227329671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6884 %
Double Excitation Contribution : 4.3116 %
||T1||/||T2|| : 4.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.771722 |
| 3 1 | 2 4 | 95 | | -0.524701 |
| 3 1 | 4 4 | 97 | | -0.197778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.047670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5886 %
Double Excitation Contribution : 4.4114 %
||T1||/||T2|| : 4.6550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.714808 |
| 1 3 | 3 1 | 143 | | -0.554381 |
| 1 3 | 7 1 | 147 | | -0.204910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.044422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6851 %
Double Excitation Contribution : 4.3149 %
||T1||/||T2|| : 4.7091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.561801 |
| 3 1 | 2 4 | 95 | | 0.734619 |
| 3 1 | 4 4 | 97 | | 0.294934 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.044542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195637
Printed all double excitations greater than 0.041545
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3187359878 8.6732474246
2 0.3521402074 9.5822224785
3 0.3920996370 10.6695738704
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.651012775627734
@@ 3 2 -106.617608556025772
@@ 3 3 -106.577649126415736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5229 %
Double Excitation Contribution (+/-): 0.4045 % / 1.0725 %
||T1||/||T2|| : 8.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.768194 |
| 3 1 | 2 4 | 95 | | -0.543313 |
| 3 1 | 3 4 | 96 | | -0.205245 |
| 3 1 | 4 4 | 97 | | -0.216222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 36 3 2 | 93 92 | (-) 17929 | 0.005403 |
| 3 1 1 1 | 27 25 2 3 | 58 137 | (-) 26714 | 0.004993 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.006075 |
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008546 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007111 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009883 |
| 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005605 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.006723 |
| 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005937 |
| 3 1 1 1 | 21 25 3 3 | 83 137 | (+) 26739 | 0.005733 |
| 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006180 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008805 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.006063 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.009922 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006148 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.019029 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.023748 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.005619 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007487 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012669 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.009205 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.012016 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013668 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017607 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.014674 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.017625 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010628 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013300 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010914 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013196 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.008985 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.011152 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.005350 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.006839 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005539 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006415 |
| 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006088 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.006202 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007126 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013076 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.016133 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006040 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.009088 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009499 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.005116 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | -0.005260 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007814 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009301 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008047 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012855 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.011539 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010012 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009037 |
| 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | -0.007522 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008377 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.007690 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.008163 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012801 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.009359 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.011582 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007961 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010135 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007623 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009133 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | 0.006225 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | -0.007599 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.006299 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.005633 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005164 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.004862 |
| 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | 0.004991 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.009950 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.013127 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.013542 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007889 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.006952 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011472 |
| 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | 0.004990 |
| 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | 0.004992 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.006319 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013035 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.012084 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017607 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.017498 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013252 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013123 |
| 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.011077 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.006832 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.006412 |
| 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006073 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.005937 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.004928 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006856 |
| 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.004870 |
| 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.005064 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.005453 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011141 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.010382 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.014764 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.014699 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010718 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010786 |
| 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.008840 |
| 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.005273 |
| 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005465 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.007815 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.006750 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.010757 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.009498 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.008254 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.007398 |
| 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | -0.005962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.004861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6158 %
Double Excitation Contribution (+/-): 0.3449 % / 1.0393 %
||T1||/||T2|| : 8.4406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.707162 |
| 1 3 | 3 1 | 143 | | -0.563275 |
| 1 3 | 7 1 | 147 | | -0.227243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006340 |
| 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | 0.005057 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006714 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.008009 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.014116 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.016631 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.006625 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.009475 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.009394 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.005618 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.007583 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.005886 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.012433 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.010565 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.017250 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.014794 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.013439 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.011703 |
| 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.009073 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.006164 |
| 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.006047 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.006670 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.014260 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.012756 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.020435 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.018397 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.016582 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.005138 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.006367 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.010907 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.012812 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.007540 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.007540 |
| 3 1 1 1 | 7 41 2 4 | 38 209 | (-) 40806 | -0.004975 |
| 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.005904 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.010000 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.008071 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.014187 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.011235 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.011451 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009319 |
| 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007119 |
| 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.005031 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.005022 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.010949 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.009686 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.016137 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.013973 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.013622 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011701 |
| 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.008835 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006420 |
| 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.006038 |
| 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.005520 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | 0.005719 |
| 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | 0.004940 |
| 3 1 1 1 | 13 47 3 4 | 75 215 | (-) 42019 | 0.005172 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.005414 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.014859 |
| 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.011351 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.007938 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007868 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.013971 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.010518 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.007446 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.008564 |
| 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.005547 |
| 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.004959 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.005917 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006816 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.005625 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.005062 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.005612 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.005405 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.010464 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.007252 |
| 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.004841 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.006216 |
| 1 1 3 1 | 25 56 1 4 | 165 224 | (+) 43873 | 0.004878 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.005065 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.008101 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.006459 |
| 3 2 1 2 | 30 18 4 1 | 123 242 | (+) 47359 | 0.005005 |
| 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.006524 |
| 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | -0.005049 |
| 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | -0.006340 |
| 3 2 1 2 | 6 24 2 1 | 37 248 | (-) 48449 | 0.005057 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.008045 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.006342 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.009920 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.007415 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.013957 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.010955 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.012231 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.008976 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.010969 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.009199 |
| 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.005098 |
| 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.004904 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.008788 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.006441 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.009556 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007469 |
| 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.007478 |
| 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.005740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.004706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4772 %
Double Excitation Contribution (+/-): 0.4327 % / 1.0901 %
||T1||/||T2|| : 8.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.590612 |
| 3 1 | 2 4 | 95 | | 0.725890 |
| 3 1 | 4 4 | 97 | | 0.306933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006656 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005550 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007714 |
| 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.005375 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006849 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007654 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.005194 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015022 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018812 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013791 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.010697 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.008074 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.009686 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013050 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.013499 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.012150 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.014198 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007992 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009776 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.008476 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010335 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007006 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.008807 |
| 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.005349 |
| 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005248 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.008334 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.005599 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.009351 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005446 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017676 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.022031 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.008793 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.012349 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.012772 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007110 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.006874 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.010708 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005912 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.012369 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.011058 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.016949 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015933 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.013040 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.012281 |
| 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010262 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006469 |
| 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005879 |
| 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005700 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.007394 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.010915 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010452 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.011297 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010082 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.016595 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013342 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015985 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010078 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.013105 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010201 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.012376 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008358 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010311 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005085 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006443 |
| 3 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.005021 |
| 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005877 |
| 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005702 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.008331 |
| 3 1 1 1 | 9 30 1 3 | 9 142 | (-) 27645 | -0.005176 |
| 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.005104 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.007392 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005566 |
| 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.006211 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.006827 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005550 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.006385 |
| 3 1 1 1 | 23 30 3 3 | 85 142 | (-) 27721 | -0.004961 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.008440 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.010281 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010489 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.006430 |
| 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005118 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009071 |
| 1 1 3 1 | 43 37 1 2 | 183 93 | (-) 18215 | 0.005088 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.009952 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.009696 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.013225 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.014115 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009723 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.010309 |
| 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.008773 |
| 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.005307 |
| 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005223 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | -0.005647 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.007999 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.006632 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.009266 |
| 1 1 3 1 | 19 26 1 3 | 159 138 | (-) 27011 | 0.005290 |
| 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.006211 |
| 1 1 3 1 | 29 26 1 3 | 169 138 | (-) 27021 | -0.005608 |
| 1 1 3 1 | 33 26 1 3 | 173 138 | (+) 27025 | 0.005488 |
| 1 1 3 1 | 35 26 1 3 | 175 138 | (-) 27027 | 0.005713 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.006731 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.008626 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.008463 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.011117 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.012022 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.007734 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.008492 |
| 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.007029 |
| 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.005133 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005124 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.010501 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.009459 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014157 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013257 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010639 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.010055 |
| 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.008158 |
| 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005020 |
| 2 2 3 1 | 29 9 1 4 | 124 102 | (+) 68906 | 0.004958 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.005988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.004936
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4262071513 11.5976865478
2 0.4304117657 11.7120999254
3 0.4319002199 11.7526028252
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.543541612068253
@@ 4 2 -106.539336997675605
@@ 4 3 -106.537848543452725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6592 %
Double Excitation Contribution : 4.3408 %
||T1||/||T2|| : 4.6944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.960443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.047058 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.058965 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.044454 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.044288 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.044454 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.044288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195611
Printed all double excitations greater than 0.041669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7296 %
Double Excitation Contribution : 4.2704 %
||T1||/||T2|| : 4.7347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.547533 |
| 2 3 | 2 1 | 97 | | -0.368626 |
| 3 2 | 1 1 | 65 | | 0.547533 |
| 3 2 | 2 1 | 66 | | -0.368626 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | 0.009848 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009775 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009775 |
| 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.009848 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011473 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013142 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.008700 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.011921 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023536 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.021082 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031866 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029959 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.024459 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.023086 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.017842 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011918 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012540 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010318 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019730 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.017555 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025833 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.024344 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.019052 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018080 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.014257 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.009180 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009652 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.009389 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.009479 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009339 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.016988 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.014005 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022428 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.019213 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017457 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015265 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011587 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.022454 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.026478 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.011963 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.014436 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.014246 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011897 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010318 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019730 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.017555 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025833 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.024344 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.019052 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018080 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.014257 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.008690 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014481 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016755 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.009389 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.009479 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015265 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.011587 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.011034 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.012402 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.022454 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.026478 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.011963 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.014436 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008691 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.008637 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014873 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.011722 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018883 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.015512 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014209 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012073 |
| 3 1 2 1 | 19 38 1 3 | 83 150 | 57273 | 0.009295 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011473 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013142 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.008700 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.009180 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009652 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.011921 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023536 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.021082 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031866 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029959 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.024459 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023086 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.017842 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.008637 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.014873 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.011722 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018883 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.015512 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014209 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.014246 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011897 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.008690 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014481 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016755 |
| 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.008935 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.011034 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.012402 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011918 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012540 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008691 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012073 |
| 2 1 3 1 | 3 52 1 4 | 98 220 | 66108 | 0.009295 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.009339 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.016988 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.014005 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022428 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.019213 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017457 |
| 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.008935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.008266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9015 %
Double Excitation Contribution : 4.0985 %
||T1||/||T2|| : 4.8373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.551263 |
| 2 3 | 2 1 | 97 | | -0.366660 |
| 3 2 | 1 1 | 65 | | -0.551263 |
| 3 2 | 2 1 | 66 | | 0.366660 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.009933 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.009933 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009933 |
| 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.009933 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011519 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013213 |
| 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.008752 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.010244 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.022490 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.020733 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031584 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.029974 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024436 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023140 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.017888 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.011950 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012590 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.010244 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.019662 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.017549 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025884 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.024466 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019169 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018212 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.014371 |
| 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.009270 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009737 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.009343 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.009431 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.014342 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.012850 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021313 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.018709 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017015 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014987 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | -0.011379 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.022628 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.026664 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.012049 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.014535 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.014339 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011975 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010244 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019662 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.017549 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025884 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.024466 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.019169 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018212 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.014371 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.008692 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014448 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016681 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.009343 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.009431 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014987 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.011379 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.011123 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.012505 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.022628 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.026664 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012049 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.014535 |
| 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008612 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.008325 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.014342 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.011445 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018465 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.015363 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014103 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012028 |
| 3 1 2 1 | 19 38 1 3 | 83 150 | 57273 | -0.009305 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011519 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013213 |
| 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.008752 |
| 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.009270 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009737 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.010244 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022490 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.020733 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031584 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029974 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.024436 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023140 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.017888 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.008325 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.014342 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.011445 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018465 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.015363 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014103 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014339 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011975 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.008692 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.014448 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.016681 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.011123 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.012505 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011950 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012590 |
| 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008612 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012028 |
| 2 1 3 1 | 3 52 1 4 | 98 220 | 66108 | 0.009305 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.014342 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.012850 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021313 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.018709 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.008098
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4262364169 11.5984829048
2 0.4268216556 11.6144080609
3 0.4314289143 11.7397779464
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.543512346485599
@@ 4 2 -106.542927107750060
@@ 4 3 -106.538319849091764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4971 %
Double Excitation Contribution (+/-): 0.4225 % / 1.0805 %
||T1||/||T2|| : 8.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | -0.287908 |
| 2 3 | 2 1 | 97 | | 0.212661 |
| 3 2 | 1 1 | 65 | | -0.287908 |
| 3 2 | 2 1 | 66 | | 0.212661 |
| 4 1 | 1 4 | 49 | | 0.820931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.025136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6041 %
Double Excitation Contribution (+/-): 0.3621 % / 1.0338 %
||T1||/||T2|| : 8.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.479012 |
| 2 3 | 2 1 | 97 | | -0.342291 |
| 3 2 | 1 1 | 65 | | 0.479012 |
| 3 2 | 2 1 | 66 | | -0.342291 |
| 4 1 | 1 4 | 49 | | 0.447284 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 41 2 1 4 | 181 95 | (+) 18605 | -0.006176 |
| 1 2 3 1 | 41 3 1 4 | 181 96 | (+) 18801 | -0.005723 |
| 1 2 3 1 | 41 4 1 4 | 181 97 | (+) 18997 | -0.008536 |
| 1 2 3 1 | 41 7 1 4 | 181 100 | (+) 19585 | -0.008333 |
| 1 2 3 1 | 41 8 1 4 | 181 101 | (+) 19781 | -0.006475 |
| 1 2 3 1 | 41 10 1 4 | 181 103 | (+) 20173 | -0.006368 |
| 1 2 3 1 | 41 12 1 4 | 181 105 | (+) 20565 | 0.005209 |
| 3 1 1 2 | 2 1 4 1 | 95 125 | (+) 24399 | -0.006176 |
| 3 1 1 2 | 3 1 4 1 | 96 125 | (+) 24400 | -0.005723 |
| 3 1 1 2 | 4 1 4 1 | 97 125 | (+) 24401 | -0.008536 |
| 3 1 1 2 | 7 1 4 1 | 100 125 | (+) 24404 | -0.008333 |
| 3 1 1 2 | 8 1 4 1 | 101 125 | (+) 24405 | -0.006475 |
| 3 1 1 2 | 10 1 4 1 | 103 125 | (+) 24407 | -0.006368 |
| 3 1 1 2 | 12 1 4 1 | 105 125 | (+) 24409 | 0.005209 |
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.005114 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.005724 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.010954 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.013749 |
| 4 1 1 1 | 4 55 4 2 | 52 111 | (-) 52328 | 0.005700 |
| 4 1 1 1 | 6 55 4 2 | 54 111 | (-) 52330 | 0.007600 |
| 4 1 1 1 | 9 55 4 2 | 57 111 | (-) 52333 | -0.007891 |
| 4 1 1 1 | 16 55 4 2 | 64 111 | (-) 52340 | 0.006637 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.010383 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | (-) 52406 | -0.010307 |
| 4 1 1 1 | 5 56 1 2 | 5 112 | (-) 52407 | -0.007893 |
| 4 1 1 1 | 7 56 1 2 | 7 112 | (-) 52409 | -0.007778 |
| 4 1 1 1 | 9 56 1 2 | 9 112 | (-) 52411 | 0.006589 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005012 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005747 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009693 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.008959 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013690 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.013018 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.010645 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.010081 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.007800 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.005223 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005483 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007913 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.005590 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.007363 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008651 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011007 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.008842 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.010540 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.006727 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008262 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006551 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007877 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.005254 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.006221 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006532 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.005940 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009825 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.008760 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007956 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007052 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.005383 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008330 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009835 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009958 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011613 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.005229 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.005403 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.006320 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.005432 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.006245 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005199 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007913 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.007363 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011007 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.010540 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008262 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007877 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.006221 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005485 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006757 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006634 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007867 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007052 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.005383 |
| 3 1 2 1 | 30 55 1 2 | 94 111 | (-) 52370 | -0.007638 |
| 3 1 2 1 | 31 55 1 2 | 95 111 | (-) 52371 | -0.007061 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.004803 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.005402 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.008330 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.009835 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009958 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011613 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.005229 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.005403 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.006320 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005282 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.004747 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005196 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008077 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.005587 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.006979 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005056 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006407 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.005534 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005012 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005747 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009693 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.008959 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013690 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.013018 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010645 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010081 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.007800 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005282 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.004747 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008077 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.006979 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006407 |
| 2 1 3 1 | 19 54 1 2 | 114 110 | (-) 52264 | 0.005012 |
| 2 1 3 1 | 25 54 1 2 | 120 110 | (-) 52270 | -0.005800 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.010383 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | (-) 52375 | -0.010307 |
| 2 1 3 1 | 5 55 1 2 | 100 111 | (-) 52376 | -0.007893 |
| 2 1 3 1 | 7 55 1 2 | 102 111 | (-) 52378 | -0.007778 |
| 2 1 3 1 | 9 55 1 2 | 104 111 | (-) 52380 | 0.006589 |
| 2 1 3 1 | 30 55 1 2 | 125 111 | (-) 52401 | -0.007638 |
| 2 1 3 1 | 31 55 1 2 | 126 111 | (-) 52402 | -0.007061 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.005432 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.006245 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.005199 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.005485 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006757 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006634 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007867 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.004803 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.005402 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.005223 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005483 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005534 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006532 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.005940 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009825 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008760 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007956 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.005590 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008651 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005196 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.008842 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.005587 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006727 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005056 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.005254 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.004726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5812 %
Double Excitation Contribution (+/-): 0.3568 % / 1.0620 %
||T1||/||T2|| : 8.3356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.556875 |
| 2 3 | 2 1 | 97 | | -0.373354 |
| 3 2 | 1 1 | 65 | | -0.556875 |
| 3 2 | 2 1 | 66 | | 0.373354 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 14 1 1 3 | 154 63 | (-) 12306 | 0.004968 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.004968 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004968 |
| 3 1 1 2 | 1 46 3 1 | 63 170 | (-) 33187 | -0.004968 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005834 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.004905 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006679 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.006004 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.011888 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.010676 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016163 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015227 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012444 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011757 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.009092 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006082 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006395 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.005705 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009301 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.006721 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.008627 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.010308 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012835 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010515 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012264 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.007962 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009569 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007740 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009129 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | 0.006221 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.007203 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004884 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | -0.004806 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.008413 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007016 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011228 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.009727 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008841 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007763 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | 0.005915 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009957 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011432 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011630 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.013468 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.004911 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.006083 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006297 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007340 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006267 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007244 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.005238 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006048 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009301 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.008627 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012835 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012264 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.009569 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009129 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007203 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006326 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007361 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007259 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008498 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.004806 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007763 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.005915 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.004889 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.005638 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.005508 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.006329 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009957 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011432 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.011630 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.013468 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.004911 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006083 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006297 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007340 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.005971 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.005265 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005991 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008966 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.006379 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.007607 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005810 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006981 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005203 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005994 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005834 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.004905 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006679 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004884 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006004 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011888 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.010676 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.016163 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015227 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012444 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011757 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009092 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005705 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005971 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.005265 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008966 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.007607 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006981 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006267 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007244 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005238 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006048 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.006326 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007361 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.007259 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.008498 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.004889 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.005638 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.005508 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.006329 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006082 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006395 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005994 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008413 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007016 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011228 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.009727 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008841 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.006721 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010308 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005991 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010515 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.006379 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007962 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005810 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006221 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007740 |
| 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.004765
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -106.9697487633939375
Iter. 1: Coupled cluster CC3 energy : -106.9799146021532295
Iter. 2: Coupled cluster CC3 energy : -106.9794325846440444
Iter. 3: Coupled cluster CC3 energy : -106.9795298183344272
Iter. 4: Coupled cluster CC3 energy : -106.9795855726210334
Iter. 5: Coupled cluster CC3 energy : -106.9795950918595793
Iter. 6: Coupled cluster CC3 energy : -106.9795885944468381
Iter. 7: Coupled cluster CC3 energy : -106.9795908121221117
Iter. 8: Coupled cluster CC3 energy : -106.9795917209027607
Iter. 9: Coupled cluster CC3 energy : -106.9795913190677936
Iter. 10: Coupled cluster CC3 energy : -106.9795914116971431
Iter. 11: Coupled cluster CC3 energy : -106.9795914211108112
CC3 energy converged to within 0.10D-07 is -106.979591421111
Final 2-norm of the CC vector function: 1.08548869D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5940637576
Total RSTAR energy: -106.9697487634
Total CC3 energy: -106.9795914211
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87940
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.364712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2440099670 6.6398489625
2 0.3274676938 8.9108492313
3 0.3627921846 9.8720775236
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.735581454131037
@@ 1 2 -106.652123727350130
@@ 1 3 -106.616799236507703
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 : 91.8295 %
Double Excitation Contribution : 8.1705 %
||T1||/||T2|| : 3.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.697127 |
| 1 1 | 3 4 | 171 | | -0.551112 |
| 1 1 | 6 4 | 174 | | 0.207455 |
| 1 1 | 7 4 | 175 | | -0.196434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.063880 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.067490 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.060636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191655
Printed all double excitations greater than 0.057168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1496 %
Double Excitation Contribution : 7.8504 %
||T1||/||T2|| : 3.4261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.796623 |
| 1 1 | 4 4 | 172 | | -0.425858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.071756 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.072109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.191989
Printed all double excitations greater than 0.056037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2636 %
Double Excitation Contribution : 7.7364 %
||T1||/||T2|| : 3.4534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.649676 |
| 1 1 | 3 4 | 171 | | 0.605100 |
| 1 1 | 6 4 | 174 | | -0.257315 |
| 1 1 | 7 4 | 175 | | 0.206561 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.058747 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.060005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.192108
Printed all double excitations greater than 0.055629
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= 0.362792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244014 6.639961
2 0.327470 8.910904
3 0.362796 9.872174
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.616795692394589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8347 %
Double Excitation Contribution : 8.1653 %
||T1||/||T2|| : 3.3537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.697144 |
| 1 1 | 3 4 | 171 | | -0.551133 |
| 1 1 | 6 4 | 174 | | 0.207454 |
| 1 1 | 7 4 | 175 | | -0.196438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.063838 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.067457 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.060618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191661
Printed all double excitations greater than 0.057150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1543 %
Double Excitation Contribution : 7.8457 %
||T1||/||T2|| : 3.4272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.796648 |
| 1 1 | 4 4 | 172 | | -0.425865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.071721 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.072088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2684 %
Double Excitation Contribution : 7.7316 %
||T1||/||T2|| : 3.4545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.649698 |
| 1 1 | 3 4 | 171 | | 0.605119 |
| 1 1 | 6 4 | 174 | | -0.257318 |
| 1 1 | 7 4 | 175 | | 0.206556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.058727 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.059975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.192113
Printed all double excitations greater than 0.055612
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= 0.327470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244042 6.640732
2 0.327485 8.911316
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.652106573862653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9316 %
Double Excitation Contribution : 8.0684 %
||T1||/||T2|| : 3.3755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.697537 |
| 1 1 | 3 4 | 171 | | -0.551364 |
| 1 1 | 6 4 | 174 | | 0.207499 |
| 1 1 | 7 4 | 175 | | -0.196532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.062937 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.066743 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.060297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.191762
Printed all double excitations greater than 0.056810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2390 %
Double Excitation Contribution : 7.7610 %
||T1||/||T2|| : 3.4475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.797041 |
| 1 1 | 4 4 | 172 | | -0.425981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.071047 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.071724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.192082
Printed all double excitations greater than 0.055717
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244113 6.642665
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.735477970756321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1405 %
Double Excitation Contribution : 7.8595 %
||T1||/||T2|| : 3.4239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.698262 |
| 1 1 | 3 4 | 171 | | -0.551928 |
| 1 1 | 6 4 | 174 | | 0.207774 |
| 1 1 | 7 4 | 175 | | -0.196777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.061004 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.065193 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.059570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.191980
Printed all double excitations greater than 0.056070
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.363540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2393634562 6.5134109738
2 0.3234978386 8.8028239771
3 0.3618008281 9.8451013402
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.740227964861830
@@ 1 2 -106.656093582516533
@@ 1 3 -106.617790593037242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3033 %
Double Excitation Contribution (+/-): 0.8415 % / 1.8552 %
||T1||/||T2|| : 6.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.703238 |
| 1 1 | 3 4 | 171 | | -0.569802 |
| 1 1 | 6 4 | 174 | | 0.202545 |
| 1 1 | 7 4 | 175 | | -0.233535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007349 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007982 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009655 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.007616 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010526 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008395 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007238 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011954 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024630 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029530 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009673 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014831 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014891 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007395 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007837 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010692 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.010423 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017625 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.022798 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.006898 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011793 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011977 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006848 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008540 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009470 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007739 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007672 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009200 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010786 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018174 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.021580 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.015517 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.017549 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022488 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026825 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.018094 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021274 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015176 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018366 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011841 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014397 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009051 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011474 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.007074 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.006726 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008476 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013593 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017251 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.011487 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013402 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017579 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021925 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013400 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.016210 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012743 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015647 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009356 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011563 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007042 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009104 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008464 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.006706 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.008260 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009200 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010786 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018174 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.021580 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.015517 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.017549 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022488 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026825 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.018094 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021274 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015176 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018366 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011841 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014397 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009051 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011474 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.007074 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.006726 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008476 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013593 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017251 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.011487 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013402 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017579 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021925 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013400 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.016210 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012743 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015647 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009356 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011563 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007042 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009104 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008464 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.006706 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.008260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.006569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2186 %
Double Excitation Contribution (+/-): 0.8676 % / 1.9139 %
||T1||/||T2|| : 5.9121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.788769 |
| 1 1 | 4 4 | 172 | | -0.444952 |
| 1 1 | 6 4 | 174 | | 0.224515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.034520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197199
Printed all double excitations greater than 0.033355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9887 %
Double Excitation Contribution (+/-): 0.9389 % / 2.0724 %
||T1||/||T2|| : 5.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.675400 |
| 1 1 | 3 4 | 171 | | 0.607631 |
| 1 1 | 6 4 | 174 | | -0.262753 |
| 1 1 | 7 4 | 175 | | 0.219321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007340 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007756 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009784 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.008325 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010469 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.009077 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.010235 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.031997 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008404 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.034663 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.031133 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.011183 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014816 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014572 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007902 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010530 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.008993 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.013286 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.019770 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.025640 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.008992 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012745 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012727 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.009328 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.012276 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.010732 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.008088 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009953 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010725 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019838 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020698 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017356 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.018482 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023151 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024741 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.020129 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.022525 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013637 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015687 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011903 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013947 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009311 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011356 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008645 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009082 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.015633 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.018148 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013462 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.015261 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.018455 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.022466 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015969 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018731 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012166 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015155 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.010166 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.012445 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | -0.007876 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | -0.010003 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007633 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007844 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009885 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007426 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007143 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008193 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009953 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010725 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019838 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020698 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017356 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.018482 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023151 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024741 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.020129 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.022525 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013637 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015687 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011903 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013947 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009311 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011356 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008645 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009082 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.015633 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.018148 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013462 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.015261 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.018455 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.022466 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015969 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018731 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012166 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015155 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.010166 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.012445 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | -0.007876 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | -0.010003 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007633 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007844 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009885 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007426 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007143 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.006941
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239346 6.512943
2 0.323502 8.802925
3 0.361801 9.845115
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.617790076062548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3034 %
Double Excitation Contribution (+/-): 0.8415 % / 1.8551 %
||T1||/||T2|| : 6.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.703236 |
| 1 1 | 3 4 | 171 | | -0.569805 |
| 1 1 | 6 4 | 174 | | 0.202545 |
| 1 1 | 7 4 | 175 | | -0.233534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007349 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007981 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009654 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.007616 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010526 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008395 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007237 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011954 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024628 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029529 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009673 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014830 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014891 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007395 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007837 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010692 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.010423 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017626 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.022799 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.006899 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011794 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011977 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006848 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008540 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009470 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007739 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007672 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009200 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010785 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018173 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.021578 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.015517 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.017548 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022487 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026823 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.018094 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021274 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015176 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018366 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011840 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014397 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009051 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011473 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.007074 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.006726 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008476 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013594 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017252 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.011487 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013402 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017579 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021925 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013400 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.016211 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012743 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015647 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009356 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011563 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007042 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009104 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008464 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.006706 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.008260 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009200 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010785 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018173 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.021578 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.015517 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.017548 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022487 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026823 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.018094 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021274 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015176 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018366 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011840 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014397 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009051 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011473 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.007074 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.006726 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008476 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013594 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017252 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.011487 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013402 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017579 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021925 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013400 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.016211 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012743 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015647 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009356 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011563 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007042 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009104 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008464 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.006706 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.008260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.006569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2202 %
Double Excitation Contribution (+/-): 0.8670 % / 1.9128 %
||T1||/||T2|| : 5.9139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.788781 |
| 1 1 | 4 4 | 172 | | -0.444947 |
| 1 1 | 6 4 | 174 | | 0.224501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.034509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197201
Printed all double excitations greater than 0.033346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9906 %
Double Excitation Contribution (+/-): 0.9383 % / 2.0712 %
||T1||/||T2|| : 5.6770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.675417 |
| 1 1 | 3 4 | 171 | | 0.607627 |
| 1 1 | 6 4 | 174 | | -0.262759 |
| 1 1 | 7 4 | 175 | | 0.219322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007338 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007754 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009782 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.008323 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010468 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.009075 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.010226 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.031967 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008398 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.034645 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.031120 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.011183 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014813 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014569 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007901 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010532 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.008990 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.013278 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.019761 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.025631 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.008991 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012743 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012725 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.009330 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.012273 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.010730 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.008087 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009948 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010719 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019827 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020688 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017350 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.018475 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023140 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024731 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.020124 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.022520 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013631 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015684 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011900 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013946 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009310 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011355 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008642 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009077 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.015626 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.018139 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013457 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.015255 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.018448 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.022458 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015965 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018726 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012162 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015152 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.010164 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.012443 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | -0.007875 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | -0.010003 |
| 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007629 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007841 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009881 |
| 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007424 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007141 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008190 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009948 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010719 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019827 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020688 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017350 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.018475 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023140 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024731 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.020124 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.022520 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013631 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015684 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011900 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013946 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009310 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011355 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008642 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009077 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.015626 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.018139 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013457 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.015255 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.018448 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.022458 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015965 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018726 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012162 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015152 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.010164 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.012443 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | -0.007875 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | -0.010003 |
| 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007629 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007841 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009881 |
| 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007424 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007141 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.006939
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= 0.323502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239337 6.512680
2 0.323487 8.802529
Converged root to diff. 0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.656104433613322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3373 %
Double Excitation Contribution (+/-): 0.8291 % / 1.8336 %
||T1||/||T2|| : 6.0461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.703350 |
| 1 1 | 3 4 | 171 | | -0.569864 |
| 1 1 | 6 4 | 174 | | 0.202532 |
| 1 1 | 7 4 | 175 | | -0.233599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007319 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007965 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009623 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.007592 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010508 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008382 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007123 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011813 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024343 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029337 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009646 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014784 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014856 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007389 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007832 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010698 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.010299 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017429 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.022656 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.006881 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011758 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011951 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006842 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008545 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009367 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007689 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007635 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009049 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010636 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.017918 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.021323 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.015326 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.017363 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022260 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026594 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017971 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021152 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015087 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018273 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011813 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014368 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009040 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011461 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.007073 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.006620 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008366 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013411 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017062 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.011351 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013269 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017413 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021754 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013313 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.016123 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012673 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015575 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009335 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011541 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007034 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009095 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008404 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.006679 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.008215 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009049 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010636 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.017918 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.021323 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.015326 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.017363 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022260 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026594 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017971 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021152 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015087 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018273 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011813 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014368 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009040 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011461 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.007073 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.006620 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008366 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013411 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017062 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.011351 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013269 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017413 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021754 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013313 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.016123 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012673 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015575 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009335 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011541 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007034 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009095 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008404 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.006679 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.008215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.006527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2556 %
Double Excitation Contribution (+/-): 0.8546 % / 1.8898 %
||T1||/||T2|| : 5.9529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.788894 |
| 1 1 | 4 4 | 172 | | -0.444942 |
| 1 1 | 6 4 | 174 | | 0.224602 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.034308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.197236
Printed all double excitations greater than 0.033133
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239300 6.511681
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.740291544464284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4028 %
Double Excitation Contribution (+/-): 0.8052 % / 1.7920 %
||T1||/||T2|| : 6.1240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.703459 |
| 1 1 | 3 4 | 171 | | -0.570099 |
| 1 1 | 6 4 | 174 | | 0.202630 |
| 1 1 | 7 4 | 175 | | -0.233800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007258 |
| 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007929 |
| 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009558 |
| 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.007546 |
| 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010469 |
| 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008353 |
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.006905 |
| 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011542 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.023788 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.028953 |
| 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.009593 |
| 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.014686 |
| 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014784 |
| 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007372 |
| 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007817 |
| 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010707 |
| 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.010062 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017051 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.022377 |
| 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.006846 |
| 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011685 |
| 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011897 |
| 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006829 |
| 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008551 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009168 |
| 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007596 |
| 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007561 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008762 |
| 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010349 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.017428 |
| 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020828 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.014961 |
| 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.017007 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.021817 |
| 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026145 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017729 |
| 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.020911 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.014907 |
| 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018089 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011754 |
| 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014307 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.009014 |
| 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011433 |
| 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.007069 |
| 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008156 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013062 |
| 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016699 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.011092 |
| 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013015 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017091 |
| 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021423 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013144 |
| 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015955 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012535 |
| 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015433 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009292 |
| 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011497 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007015 |
| 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009075 |
| 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008287 |
| 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.006626 |
| 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.008128 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008762 |
| 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010349 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.017428 |
| 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020828 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.014961 |
| 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.017007 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.021817 |
| 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026145 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017729 |
| 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.020911 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.014907 |
| 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018089 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011754 |
| 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014307 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.009014 |
| 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011433 |
| 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.007069 |
| 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008156 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013062 |
| 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016699 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.011092 |
| 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013015 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017091 |
| 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021423 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013144 |
| 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015955 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012535 |
| 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015433 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009292 |
| 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011497 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007015 |
| 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009075 |
| 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008287 |
| 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.006626 |
| 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.008128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.006446
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.393518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3194812871 8.6935280516
2 0.3564228301 9.6987585722
3 0.3917620679 10.6603881476
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.660110133995872
@@ 2 2 -106.623168590968689
@@ 2 3 -106.587829353244487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3151 %
Double Excitation Contribution : 7.6849 %
||T1||/||T2|| : 3.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.758741 |
| 2 1 | 2 4 | 95 | | -0.515799 |
| 2 1 | 4 4 | 97 | | -0.194403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.064359 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066559 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.192162
Printed all double excitations greater than 0.055443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6582 %
Double Excitation Contribution : 7.3418 %
||T1||/||T2|| : 3.5526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.702986 |
| 1 2 | 3 1 | 127 | | -0.547276 |
| 1 2 | 7 1 | 131 | | -0.202801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.192518
Printed all double excitations greater than 0.054191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2592 %
Double Excitation Contribution : 7.7408 %
||T1||/||T2|| : 3.4523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.548050 |
| 2 1 | 2 4 | 95 | | 0.722947 |
| 2 1 | 4 4 | 97 | | 0.291566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058935 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.061157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192103
Printed all double excitations greater than 0.055645
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= 0.391762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319479 8.693453
2 0.356423 9.698756
3 0.391765 10.660461
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.587826672601253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3152 %
Double Excitation Contribution : 7.6848 %
||T1||/||T2|| : 3.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.758738 |
| 2 1 | 2 4 | 95 | | -0.515802 |
| 2 1 | 4 4 | 97 | | -0.194404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.064355 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066557 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.192162
Printed all double excitations greater than 0.055443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6616 %
Double Excitation Contribution : 7.3384 %
||T1||/||T2|| : 3.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.703002 |
| 1 2 | 3 1 | 127 | | -0.547289 |
| 1 2 | 7 1 | 131 | | -0.202804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.192522
Printed all double excitations greater than 0.054179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2635 %
Double Excitation Contribution : 7.7365 %
||T1||/||T2|| : 3.4534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.548071 |
| 2 1 | 2 4 | 95 | | 0.722960 |
| 2 1 | 4 4 | 97 | | 0.291573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058911 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.061140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192108
Printed all double excitations greater than 0.055629
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= 0.356423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319491 8.693800
2 0.356414 9.698518
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 -106.623177421496393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4022 %
Double Excitation Contribution : 7.5978 %
||T1||/||T2|| : 3.4874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.759170 |
| 2 1 | 2 4 | 95 | | -0.515976 |
| 2 1 | 4 4 | 97 | | -0.194420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063680 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066187 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.192252
Printed all double excitations greater than 0.055128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7292 %
Double Excitation Contribution : 7.2708 %
||T1||/||T2|| : 3.5712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.703281 |
| 1 2 | 3 1 | 127 | | -0.547474 |
| 1 2 | 7 1 | 131 | | -0.202841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.192592
Printed all double excitations greater than 0.053929
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319501 8.694053
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.660090839919931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4846 %
Double Excitation Contribution : 7.5154 %
||T1||/||T2|| : 3.5080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.759545 |
| 2 1 | 2 4 | 95 | | -0.516157 |
| 2 1 | 4 4 | 97 | | -0.194473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063035 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.065828 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.192338
Printed all double excitations greater than 0.054828
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.392100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3177491359 8.6463938197
2 0.3526617135 9.5964133810
3 0.3905670616 10.6278703726
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.661842285197565
@@ 2 2 -106.626929707652863
@@ 2 3 -106.589024359525055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2570 %
Double Excitation Contribution (+/-): 0.7879 % / 1.9551 %
||T1||/||T2|| : 5.9545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.765607 |
| 2 1 | 2 4 | 95 | | -0.538372 |
| 2 1 | 3 4 | 96 | | -0.200040 |
| 2 1 | 4 4 | 97 | | -0.213431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5797 %
Double Excitation Contribution (+/-): 0.6563 % / 1.7639 %
||T1||/||T2|| : 6.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.705187 |
| 1 2 | 3 1 | 127 | | -0.560736 |
| 1 2 | 7 1 | 131 | | -0.224742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009088 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009813 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.010518 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.021378 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.018405 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028071 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.023273 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020490 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016688 |
| 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.012312 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.008405 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007743 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.008652 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010100 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.017266 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.020203 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.014516 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.016475 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.021681 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025379 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.017013 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.019765 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014817 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017500 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011266 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013533 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.008420 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.010065 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.006604 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.007147 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007751 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007818 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016177 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.013778 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021881 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.017457 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.016721 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013077 |
| 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.009539 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006807 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007794 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012696 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015874 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010478 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012342 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016711 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.020431 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.012287 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.014740 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.012289 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.014737 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008747 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010696 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.006419 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007836 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | -0.008547 |
| 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | 0.007205 |
| 2 1 1 1 | 25 22 1 4 | 25 190 | (-) 37069 | -0.006538 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.007672 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006659 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.007997 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.006458 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.019693 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.013435 |
| 2 1 1 1 | 21 23 4 4 | 114 191 | (+) 37354 | -0.006384 |
| 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.006246 |
| 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.007379 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.021391 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.015876 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007416 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.010460 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.008160 |
| 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.006651 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.014939 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.008304 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.016654 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.025151 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.024127 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.008240 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011918 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.011267 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.011339 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.012914 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.018987 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018211 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.009351 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008965 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | 0.007307 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007028 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.006551 |
| 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | 0.006770 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.006238 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.007699 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009951 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007877 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.006223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1156 %
Double Excitation Contribution (+/-): 0.8810 % / 2.0034 %
||T1||/||T2|| : 5.8025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.580276 |
| 2 1 | 2 4 | 95 | | 0.724723 |
| 2 1 | 4 4 | 97 | | 0.306415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008325 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008948 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.014108 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009239 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015190 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007798 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025685 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026612 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008646 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009222 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016317 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.017722 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014855 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016070 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.018634 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021035 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017476 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019708 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010916 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013214 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010160 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012104 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.008008 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009890 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.016206 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010073 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.017743 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007948 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029255 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030632 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010429 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015156 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.015165 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007800 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007583 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.011010 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012026 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.019279 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.018163 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017913 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.016045 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.025462 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.019185 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021817 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.013955 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017583 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.012308 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014542 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.009627 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.011687 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006989 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.009741 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010529 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.018966 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.020953 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.016030 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017716 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.022887 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.025972 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018870 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021807 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.014860 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017556 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012072 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014460 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.009340 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.011632 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007008 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.011064 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.009697 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007129 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008079 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (+) 27713 | 0.006911 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.007967 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.009004 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010504 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007229 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.006829 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007970 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.010138 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.012647 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012397 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007036 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009147 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008680 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.026092 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.018525 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.013840 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.016088 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022053 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.021396 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.017533 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.019832 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011374 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013299 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010119 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.012147 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007960 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009929 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | -0.007427 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.009944 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.008010 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.010779 |
| 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007590 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.010541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.006793
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= 0.390567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317734 8.645988
2 0.352649 9.596071
3 0.390551 10.627446
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.589039945608135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2570 %
Double Excitation Contribution (+/-): 0.7879 % / 1.9551 %
||T1||/||T2|| : 5.9545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.765622 |
| 2 1 | 2 4 | 95 | | -0.538354 |
| 2 1 | 3 4 | 96 | | -0.200042 |
| 2 1 | 4 4 | 97 | | -0.213423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5797 %
Double Excitation Contribution (+/-): 0.6563 % / 1.7639 %
||T1||/||T2|| : 6.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.705188 |
| 1 2 | 3 1 | 127 | | -0.560736 |
| 1 2 | 7 1 | 131 | | -0.224742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009088 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009813 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.010518 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.021378 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.018405 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028071 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.023273 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020490 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016688 |
| 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.012312 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.008405 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007743 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.008652 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010100 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.017266 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.020203 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.014516 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.016475 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.021681 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025379 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.017013 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.019765 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014817 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017500 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011266 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013533 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.008420 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.010065 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.006604 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.007147 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007751 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007818 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016177 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.013778 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021881 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.017457 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.016721 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013077 |
| 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.009539 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006807 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007794 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012696 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015874 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010478 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012342 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016711 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.020431 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.012287 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.014740 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.012289 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.014737 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008747 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010696 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.006419 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007836 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | -0.008547 |
| 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | 0.007205 |
| 2 1 1 1 | 25 22 1 4 | 25 190 | (-) 37069 | -0.006538 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.007672 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006659 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.007997 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.006458 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.019693 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.013435 |
| 2 1 1 1 | 21 23 4 4 | 114 191 | (+) 37354 | -0.006384 |
| 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.006246 |
| 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.007379 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.021391 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.015876 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007416 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.010460 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.008160 |
| 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.006651 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.014939 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.008304 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.016654 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.025151 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.024127 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.008240 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011918 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.011266 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.011339 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.012914 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.018987 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018211 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.009351 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008965 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | 0.007307 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007028 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.006551 |
| 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | 0.006770 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.006238 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.007699 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009951 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007877 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.006223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1156 %
Double Excitation Contribution (+/-): 0.8810 % / 2.0034 %
||T1||/||T2|| : 5.8025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.580253 |
| 2 1 | 2 4 | 95 | | 0.724739 |
| 2 1 | 4 4 | 97 | | 0.306421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008325 |
| 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008948 |
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.014108 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009238 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015190 |
| 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007798 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025684 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026611 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008646 |
| 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009221 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016316 |
| 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.017722 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014854 |
| 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016069 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.018633 |
| 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021035 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017476 |
| 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019707 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010915 |
| 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013213 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010159 |
| 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012103 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.008008 |
| 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009890 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.016206 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010074 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.017743 |
| 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007948 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029255 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030632 |
| 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010429 |
| 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015156 |
| 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.015166 |
| 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007800 |
| 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007583 |
| 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.011010 |
| 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012026 |
| 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.019279 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.018163 |
| 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017914 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.016045 |
| 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.025462 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.019186 |
| 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021818 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.013955 |
| 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017584 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.012309 |
| 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014543 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.009627 |
| 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.011688 |
| 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006989 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.009741 |
| 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010529 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.018966 |
| 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.020954 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.016030 |
| 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017716 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.022888 |
| 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.025972 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018871 |
| 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021808 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.014861 |
| 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017556 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012072 |
| 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014460 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.009340 |
| 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.011632 |
| 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007008 |
| 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.011064 |
| 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.009697 |
| 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007129 |
| 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008079 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (+) 27713 | 0.006911 |
| 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.007967 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.009004 |
| 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010504 |
| 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007229 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.006829 |
| 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007970 |
| 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.010138 |
| 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.012647 |
| 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012396 |
| 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007036 |
| 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009147 |
| 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008680 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.026092 |
| 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.018524 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.013840 |
| 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.016088 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022053 |
| 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.021395 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.017532 |
| 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.019831 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011374 |
| 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013299 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010119 |
| 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.012146 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007960 |
| 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009929 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | -0.007428 |
| 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.009945 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.008010 |
| 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.010779 |
| 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007590 |
| 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.010541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.006793
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= 0.352649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317746 8.646318
2 0.352625 9.595409
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.626966612619782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2926 %
Double Excitation Contribution (+/-): 0.7771 % / 1.9302 %
||T1||/||T2|| : 5.9947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.765821 |
| 2 1 | 2 4 | 95 | | -0.538411 |
| 2 1 | 3 4 | 96 | | -0.200057 |
| 2 1 | 4 4 | 97 | | -0.213414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.032908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6078 %
Double Excitation Contribution (+/-): 0.6475 % / 1.7446 %
||T1||/||T2|| : 6.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 125 | | 0.705295 |
| 1 2 | 3 1 | 127 | | -0.560824 |
| 1 2 | 7 1 | 131 | | -0.224747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009062 |
| 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009799 |
| 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.010411 |
| 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.021196 |
| 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.018268 |
| 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.027905 |
| 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.023180 |
| 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020424 |
| 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016666 |
| 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.012304 |
| 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.008404 |
| 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007753 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.008531 |
| 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.009982 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.017059 |
| 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.020002 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.014363 |
| 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.016327 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.021496 |
| 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025199 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.016913 |
| 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.019667 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014744 |
| 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017430 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011245 |
| 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013512 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.008412 |
| 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.010058 |
| 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.006604 |
| 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.007129 |
| 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007740 |
| 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007744 |
| 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016049 |
| 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.013682 |
| 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021760 |
| 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.017393 |
| 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.016672 |
| 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013062 |
| 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.009534 |
| 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.006806 |
| 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007708 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012551 |
| 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015730 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010372 |
| 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012238 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016578 |
| 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.020301 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.012219 |
| 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.014674 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.012234 |
| 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.014684 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008731 |
| 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010680 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.006413 |
| 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007832 |
| 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | -0.008425 |
| 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | 0.007098 |
| 2 1 1 1 | 25 22 1 4 | 25 190 | (-) 37069 | -0.006466 |
| 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | -0.007632 |
| 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006640 |
| 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.007952 |
| 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.006438 |
| 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.019419 |
| 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.013257 |
| 2 1 1 1 | 21 23 4 4 | 114 191 | (+) 37354 | -0.006293 |
| 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.006222 |
| 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.007344 |
| 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.021222 |
| 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.015758 |
| 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007402 |
| 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.010420 |
| 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.008131 |
| 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.006659 |
| 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.014652 |
| 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.008161 |
| 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.016375 |
| 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.024843 |
| 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.023968 |
| 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.008216 |
| 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.011880 |
| 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.011242 |
| 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.011131 |
| 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.012715 |
| 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.018773 |
| 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018103 |
| 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.009325 |
| 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008948 |
| 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | 0.007275 |
| 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007002 |
| 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.006525 |
| 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | 0.006766 |
| 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.006234 |
| 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.007708 |
| 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009926 |
| 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007859 |
| 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.006187
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317747 8.646343
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.661844138263305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3227 %
Double Excitation Contribution (+/-): 0.7681 % / 1.9092 %
||T1||/||T2|| : 6.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.765924 |
| 2 1 | 2 4 | 95 | | -0.538492 |
| 2 1 | 3 4 | 96 | | -0.200134 |
| 2 1 | 4 4 | 97 | | -0.213459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032725
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.393518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3194812871 8.6935280516
2 0.3564228301 9.6987585722
3 0.3917620679 10.6603881476
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.660110133995886
@@ 3 2 -106.623168590968646
@@ 3 3 -106.587829353244487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3151 %
Double Excitation Contribution : 7.6849 %
||T1||/||T2|| : 3.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.758741 |
| 3 1 | 2 4 | 95 | | -0.515799 |
| 3 1 | 4 4 | 97 | | -0.194403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.064359 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066559 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.192162
Printed all double excitations greater than 0.055443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6582 %
Double Excitation Contribution : 7.3418 %
||T1||/||T2|| : 3.5526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.702986 |
| 1 3 | 3 1 | 143 | | -0.547276 |
| 1 3 | 7 1 | 147 | | -0.202801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.192518
Printed all double excitations greater than 0.054191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2592 %
Double Excitation Contribution : 7.7408 %
||T1||/||T2|| : 3.4523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.548050 |
| 3 1 | 2 4 | 95 | | 0.722947 |
| 3 1 | 4 4 | 97 | | 0.291566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058935 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.061157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192103
Printed all double excitations greater than 0.055645
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= 0.391762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319479 8.693453
2 0.356423 9.698756
3 0.391765 10.660461
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.587826672601267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3152 %
Double Excitation Contribution : 7.6848 %
||T1||/||T2|| : 3.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.758738 |
| 3 1 | 2 4 | 95 | | -0.515802 |
| 3 1 | 4 4 | 97 | | -0.194404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.064355 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066557 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.192162
Printed all double excitations greater than 0.055443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6616 %
Double Excitation Contribution : 7.3384 %
||T1||/||T2|| : 3.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.703002 |
| 1 3 | 3 1 | 143 | | -0.547289 |
| 1 3 | 7 1 | 147 | | -0.202804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.192522
Printed all double excitations greater than 0.054179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2635 %
Double Excitation Contribution : 7.7365 %
||T1||/||T2|| : 3.4534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.548071 |
| 3 1 | 2 4 | 95 | | 0.722960 |
| 3 1 | 4 4 | 97 | | 0.291573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058911 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.061140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192108
Printed all double excitations greater than 0.055629
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= 0.356423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319491 8.693800
2 0.356414 9.698518
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 -106.623177421496351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4022 %
Double Excitation Contribution : 7.5978 %
||T1||/||T2|| : 3.4874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.759170 |
| 3 1 | 2 4 | 95 | | -0.515976 |
| 3 1 | 4 4 | 97 | | -0.194420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063680 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.066187 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.192252
Printed all double excitations greater than 0.055128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7292 %
Double Excitation Contribution : 7.2708 %
||T1||/||T2|| : 3.5712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.703281 |
| 1 3 | 3 1 | 143 | | -0.547474 |
| 1 3 | 7 1 | 147 | | -0.202841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.192592
Printed all double excitations greater than 0.053929
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319501 8.694053
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.660090839919931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4846 %
Double Excitation Contribution : 7.5154 %
||T1||/||T2|| : 3.5080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.759545 |
| 3 1 | 2 4 | 95 | | -0.516157 |
| 3 1 | 4 4 | 97 | | -0.194473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.063035 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.065828 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.192338
Printed all double excitations greater than 0.054828
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.392100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3177491359 8.6463938197
2 0.3526617135 9.5964133810
3 0.3905670616 10.6278703726
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.661842285197565
@@ 3 2 -106.626929707652835
@@ 3 3 -106.589024359525069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2570 %
Double Excitation Contribution (+/-): 0.7879 % / 1.9551 %
||T1||/||T2|| : 5.9545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.765607 |
| 3 1 | 2 4 | 95 | | -0.538372 |
| 3 1 | 3 4 | 96 | | -0.200040 |
| 3 1 | 4 4 | 97 | | -0.213431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5797 %
Double Excitation Contribution (+/-): 0.6563 % / 1.7639 %
||T1||/||T2|| : 6.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.705187 |
| 1 3 | 3 1 | 143 | | -0.560736 |
| 1 3 | 7 1 | 147 | | -0.224742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006770 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.014939 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.008304 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.016654 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.025151 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.024127 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.008240 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011918 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.011267 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.006238 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.007699 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010100 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.020203 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.016475 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025379 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.019765 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017500 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013533 |
| 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.010065 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.006604 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.010518 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.021378 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.018405 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028071 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.023273 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020490 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.011339 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.012914 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.018987 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018211 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.009351 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008965 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007794 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015874 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012342 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.020431 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.014740 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.014737 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010696 |
| 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007836 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007818 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016177 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.013778 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021881 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.017457 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.016721 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013077 |
| 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.009539 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006807 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.008547 |
| 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.007205 |
| 3 1 1 1 | 31 45 3 4 | 93 213 | (-) 41645 | -0.006538 |
| 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.007379 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | 0.007307 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007028 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016688 |
| 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.012312 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.008405 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007743 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.021391 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.015876 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009088 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009813 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.007147 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007751 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.007997 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.006458 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.007672 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006659 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.019693 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.013435 |
| 1 1 3 1 | 42 46 1 4 | 182 214 | (+) 41930 | -0.006384 |
| 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.006246 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007416 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.006551 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009951 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007877 |
| 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.006651 |
| 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | -0.006770 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.010460 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.008160 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.017266 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012696 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.021681 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016711 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.017013 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.012287 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014817 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.012289 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.008652 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.014516 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010478 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011266 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008747 |
| 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.008420 |
| 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.006419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.006223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1156 %
Double Excitation Contribution (+/-): 0.8810 % / 2.0034 %
||T1||/||T2|| : 5.8025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.580276 |
| 3 1 | 2 4 | 95 | | 0.724723 |
| 3 1 | 4 4 | 97 | | 0.306415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008325 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008948 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.014108 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009239 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015190 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007798 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025685 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026612 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008680 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.026092 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.018525 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.013840 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016088 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022053 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021396 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017533 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019832 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011374 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013299 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010119 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012147 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007960 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009929 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.016206 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010073 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.017743 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007948 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029255 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030632 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010429 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015156 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.015165 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007800 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007583 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.011010 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010529 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.020953 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017716 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.025972 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021807 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017556 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014460 |
| 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.011632 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007008 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012026 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.019279 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018163 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017913 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016045 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.025462 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.019185 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021817 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.013955 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017583 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012308 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014542 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.009627 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.011687 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006989 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.011064 |
| 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.007967 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010504 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007229 |
| 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007970 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.009697 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007129 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008079 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.010138 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.012647 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012397 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007036 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009147 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009222 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.017722 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.016070 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.021035 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.019708 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013214 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.012104 |
| 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009890 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | -0.007427 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.009944 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.008010 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.010779 |
| 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007590 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.010541 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008646 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.016317 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.014855 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.018634 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.017476 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010916 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010160 |
| 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.008008 |
| 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.006829 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.009741 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.018966 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.016030 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.022887 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018870 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.014860 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.012072 |
| 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.009340 |
| 2 2 3 1 | 28 12 1 4 | 123 105 | (+) 69283 | -0.006911 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.009004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.006793
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= 0.390567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317734 8.645988
2 0.352649 9.596071
3 0.390551 10.627446
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.589039945608135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2570 %
Double Excitation Contribution (+/-): 0.7879 % / 1.9551 %
||T1||/||T2|| : 5.9545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.765622 |
| 3 1 | 2 4 | 95 | | -0.538354 |
| 3 1 | 3 4 | 96 | | -0.200042 |
| 3 1 | 4 4 | 97 | | -0.213423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5797 %
Double Excitation Contribution (+/-): 0.6563 % / 1.7639 %
||T1||/||T2|| : 6.3496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.705188 |
| 1 3 | 3 1 | 143 | | -0.560736 |
| 1 3 | 7 1 | 147 | | -0.224742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006770 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.014939 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.008304 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.016654 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.025151 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.024127 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.008240 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011918 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.011266 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.006238 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.007699 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010100 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.020203 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.016475 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025379 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.019765 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017500 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013533 |
| 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.010065 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.006604 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.010518 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.021378 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.018405 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028071 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.023273 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020490 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.011339 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.012914 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.018987 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018211 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.009351 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008965 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007794 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015874 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012342 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.020431 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.014740 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.014737 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010696 |
| 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007836 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007818 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016177 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.013778 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021881 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.017457 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.016721 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013077 |
| 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.009539 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006807 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.008547 |
| 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.007205 |
| 3 1 1 1 | 31 45 3 4 | 93 213 | (-) 41645 | -0.006538 |
| 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.007379 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | 0.007307 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007028 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016688 |
| 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.012312 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.008405 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007743 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.021391 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.015876 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009088 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009813 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.007147 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007751 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.007997 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.006458 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.007672 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006659 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.019693 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.013435 |
| 1 1 3 1 | 42 46 1 4 | 182 214 | (+) 41930 | -0.006384 |
| 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.006246 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007416 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.006551 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009951 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007877 |
| 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.006651 |
| 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | -0.006770 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.010460 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.008160 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.017266 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012696 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.021681 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016711 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.017013 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.012287 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014817 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.012289 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.008652 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.014516 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010478 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011266 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008747 |
| 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.008420 |
| 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.006419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.006223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1156 %
Double Excitation Contribution (+/-): 0.8810 % / 2.0034 %
||T1||/||T2|| : 5.8025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.580253 |
| 3 1 | 2 4 | 95 | | 0.724739 |
| 3 1 | 4 4 | 97 | | 0.306421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008325 |
| 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008948 |
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.014108 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009238 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015190 |
| 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007798 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025684 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026611 |
| 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008680 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.026092 |
| 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.018524 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.013840 |
| 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.016088 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022053 |
| 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021395 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017532 |
| 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.019831 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011374 |
| 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013299 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010119 |
| 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012146 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007960 |
| 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009929 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.016206 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010074 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.017743 |
| 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007948 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029255 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030632 |
| 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010429 |
| 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015156 |
| 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.015166 |
| 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.007800 |
| 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007583 |
| 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.011010 |
| 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010529 |
| 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.020954 |
| 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017716 |
| 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.025972 |
| 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021808 |
| 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017556 |
| 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014460 |
| 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.011632 |
| 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007008 |
| 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012026 |
| 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.019279 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018163 |
| 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017914 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016045 |
| 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.025462 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.019186 |
| 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021818 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.013955 |
| 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017584 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012309 |
| 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014543 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.009627 |
| 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.011688 |
| 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006989 |
| 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.011064 |
| 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.007967 |
| 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010504 |
| 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007229 |
| 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007970 |
| 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.009697 |
| 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007129 |
| 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008079 |
| 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.010138 |
| 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.012647 |
| 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012396 |
| 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007036 |
| 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009147 |
| 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009221 |
| 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.017722 |
| 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.016069 |
| 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.021035 |
| 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.019707 |
| 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013213 |
| 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.012103 |
| 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009890 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | -0.007428 |
| 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.009945 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.008010 |
| 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.010779 |
| 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007590 |
| 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.010541 |
| 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008646 |
| 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.016316 |
| 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.014854 |
| 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.018633 |
| 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.017476 |
| 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010915 |
| 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010159 |
| 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.008008 |
| 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.006829 |
| 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.009741 |
| 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.018966 |
| 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.016030 |
| 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.022888 |
| 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018871 |
| 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.014861 |
| 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.012072 |
| 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.009340 |
| 2 2 3 1 | 28 12 1 4 | 123 105 | (+) 69283 | -0.006911 |
| 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.009004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.006793
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= 0.352649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317746 8.646318
2 0.352625 9.595409
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.626966612619725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2926 %
Double Excitation Contribution (+/-): 0.7771 % / 1.9302 %
||T1||/||T2|| : 5.9947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.765821 |
| 3 1 | 2 4 | 95 | | -0.538411 |
| 3 1 | 3 4 | 96 | | -0.200057 |
| 3 1 | 4 4 | 97 | | -0.213414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.032908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6078 %
Double Excitation Contribution (+/-): 0.6475 % / 1.7446 %
||T1||/||T2|| : 6.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 141 | | 0.705295 |
| 1 3 | 3 1 | 143 | | -0.560824 |
| 1 3 | 7 1 | 147 | | -0.224747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006766 |
| 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.014652 |
| 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.008161 |
| 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.016375 |
| 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.024843 |
| 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.023968 |
| 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.008216 |
| 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.011880 |
| 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.011242 |
| 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.006234 |
| 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.007708 |
| 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.009982 |
| 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.020002 |
| 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.016327 |
| 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025199 |
| 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.019667 |
| 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017430 |
| 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013512 |
| 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.010058 |
| 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.006604 |
| 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.010411 |
| 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.021196 |
| 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.018268 |
| 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.027905 |
| 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.023180 |
| 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020424 |
| 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.011131 |
| 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.012715 |
| 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.018773 |
| 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018103 |
| 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.009325 |
| 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008948 |
| 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007708 |
| 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015730 |
| 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012238 |
| 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.020301 |
| 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.014674 |
| 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.014684 |
| 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010680 |
| 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007832 |
| 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007744 |
| 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016049 |
| 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.013682 |
| 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021760 |
| 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.017393 |
| 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.016672 |
| 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013062 |
| 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.009534 |
| 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.006806 |
| 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.008425 |
| 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.007098 |
| 3 1 1 1 | 31 45 3 4 | 93 213 | (-) 41645 | -0.006466 |
| 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.007344 |
| 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | 0.007275 |
| 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007002 |
| 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016666 |
| 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.012304 |
| 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.008404 |
| 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007753 |
| 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.021222 |
| 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.015758 |
| 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009062 |
| 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009799 |
| 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.007129 |
| 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007740 |
| 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.007952 |
| 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.006438 |
| 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | -0.007632 |
| 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006640 |
| 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.019419 |
| 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.013257 |
| 1 1 3 1 | 42 46 1 4 | 182 214 | (+) 41930 | -0.006293 |
| 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.006222 |
| 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007402 |
| 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.006525 |
| 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009926 |
| 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007859 |
| 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.006659 |
| 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | -0.006766 |
| 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.010420 |
| 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.008131 |
| 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.017059 |
| 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012551 |
| 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.021496 |
| 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016578 |
| 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.016913 |
| 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.012219 |
| 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014744 |
| 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.012234 |
| 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.008531 |
| 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.014363 |
| 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010372 |
| 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011245 |
| 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008731 |
| 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.008412 |
| 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.006413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.006187
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317747 8.646343
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.661844138263305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3227 %
Double Excitation Contribution (+/-): 0.7681 % / 1.9092 %
||T1||/||T2|| : 6.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.765924 |
| 3 1 | 2 4 | 95 | | -0.538492 |
| 3 1 | 3 4 | 96 | | -0.200134 |
| 3 1 | 4 4 | 97 | | -0.213459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.033204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032725
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.431900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4243020688 11.5458466141
2 0.4301895430 11.7060529366
3 0.4317166784 11.7476084062
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.555289352352261
@@ 4 2 -106.549401878151343
@@ 4 3 -106.547874742696621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2274 %
Double Excitation Contribution : 7.7726 %
||T1||/||T2|| : 3.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.943224 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.077904 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.081618 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.067905 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.060091 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.067905 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.060091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192070
Printed all double excitations greater than 0.055759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9331 %
Double Excitation Contribution : 7.0669 %
||T1||/||T2|| : 3.6264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.538773 |
| 2 3 | 2 1 | 97 | | -0.363866 |
| 3 2 | 1 1 | 65 | | 0.538773 |
| 3 2 | 2 1 | 66 | | -0.363866 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013857 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014890 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017513 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034180 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.029776 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043015 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037486 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029671 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.025560 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019109 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012389 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012174 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.016590 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031192 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.026804 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037528 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.032266 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024426 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.020667 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015687 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011636 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.011169 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012228 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023131 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.018980 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029254 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023505 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020945 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016809 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.012372 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.039637 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038309 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014937 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018081 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016890 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011920 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016590 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031192 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026804 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037528 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032266 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024426 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020667 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015687 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.014875 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.016441 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024641 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.023669 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011636 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011169 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016809 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.012372 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.023124 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.013985 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.025086 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.039637 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.038309 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014937 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018081 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012323 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021704 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017023 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026095 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019946 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017895 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013685 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013857 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014890 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017513 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.034180 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029776 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043015 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037486 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029671 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025560 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019109 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012323 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021704 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017023 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026095 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019946 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017895 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016890 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011920 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.014875 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.016441 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024641 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.023669 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.023124 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013985 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025086 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012389 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012174 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013685 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012228 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023131 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018980 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029254 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.023505 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.192804
Printed all double excitations greater than 0.010633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0911 %
Double Excitation Contribution : 6.9089 %
||T1||/||T2|| : 3.6707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.543066 |
| 2 3 | 2 1 | 97 | | -0.361620 |
| 3 2 | 1 1 | 65 | | -0.543066 |
| 3 2 | 2 1 | 66 | | 0.361620 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013939 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014990 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.016633 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.033702 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.029679 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043003 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037635 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029751 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025679 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.019197 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012445 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012243 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.016633 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.031332 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.026955 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037785 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032526 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024635 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020853 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.015834 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011545 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011081 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.021246 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.018021 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028315 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.022985 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.020518 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016524 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | -0.012158 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.039982 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038611 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015059 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018218 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.017013 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012007 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016633 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031332 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026955 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037785 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032526 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024635 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020853 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015834 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.014833 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.016400 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024499 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.023488 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011545 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011081 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016524 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.012158 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.023346 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.014103 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.025329 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.039982 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.038611 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015059 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018218 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.012045 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.021246 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.016777 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025744 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.019820 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017799 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013642 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013939 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014990 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016633 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.033702 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029679 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043003 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037635 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029751 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025679 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019197 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012045 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021246 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.016777 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025744 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019820 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017799 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017013 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012007 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014833 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.016400 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.024499 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.023488 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.023346 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014103 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025329 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012445 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012243 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013642 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.021246 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018021 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028315 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.022985 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.192967
Printed all double excitations greater than 0.010514
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= 0.431717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424302 11.545835
2 0.430189 11.706044
3 0.431716 11.747598
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.547875113579948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2274 %
Double Excitation Contribution : 7.7726 %
||T1||/||T2|| : 3.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.943224 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.077904 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.081618 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.067905 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.060091 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.067905 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.060091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192070
Printed all double excitations greater than 0.055759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9331 %
Double Excitation Contribution : 7.0669 %
||T1||/||T2|| : 3.6264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.538773 |
| 2 3 | 2 1 | 97 | | -0.363866 |
| 3 2 | 1 1 | 65 | | 0.538773 |
| 3 2 | 2 1 | 66 | | -0.363866 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013857 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014890 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017513 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034180 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.029776 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043015 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037486 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029671 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.025560 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019109 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012389 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012174 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.016590 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031192 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.026804 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037528 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.032266 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024426 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.020667 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015687 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011636 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.011169 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012228 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023131 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.018980 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029254 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023505 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020945 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016809 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.012372 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.039637 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038309 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014937 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018081 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016890 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011920 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016590 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031192 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026804 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037528 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032266 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024426 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020667 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015687 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.014875 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.016441 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024641 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.023669 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011636 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011169 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016809 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.012372 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.023124 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.013985 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.025086 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.039637 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.038309 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014937 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018081 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012323 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021704 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017023 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026095 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019946 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017895 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013685 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013857 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014890 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017513 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.034180 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029776 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043015 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037486 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029671 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025560 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019109 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012323 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021704 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017023 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026095 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019946 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017895 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016890 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011920 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.014875 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.016441 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024641 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.023669 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.023124 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013985 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025086 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012389 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012174 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013685 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012228 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023131 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018980 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029254 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.023505 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.192804
Printed all double excitations greater than 0.010633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0911 %
Double Excitation Contribution : 6.9089 %
||T1||/||T2|| : 3.6707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.543066 |
| 2 3 | 2 1 | 97 | | -0.361620 |
| 3 2 | 1 1 | 65 | | -0.543066 |
| 3 2 | 2 1 | 66 | | 0.361620 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013939 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014990 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.016633 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.033702 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.029679 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043003 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037635 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029751 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025679 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.019197 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012445 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012243 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.016633 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.031332 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.026955 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037785 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032526 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024635 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020853 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.015834 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011545 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011081 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.021246 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.018021 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028315 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.022985 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.020518 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016524 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | -0.012158 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.039982 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038611 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015059 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018218 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.017013 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012007 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016633 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031332 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026955 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037785 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032526 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024635 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020853 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015834 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.014833 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.016400 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024499 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.023488 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011545 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011081 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016524 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.012158 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.023346 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.014103 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.025329 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.039982 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.038611 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015059 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018218 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.012045 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.021246 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.016777 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025744 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.019820 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017799 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013642 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013939 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014990 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016633 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.033702 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029679 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043003 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037635 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029751 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025679 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019197 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012045 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021246 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.016777 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025744 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019820 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017799 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017013 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012007 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014833 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.016400 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.024499 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.023488 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.023346 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.014103 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025329 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012445 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012243 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013642 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.021246 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018021 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.028315 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.022985 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.192967
Printed all double excitations greater than 0.010514
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= 0.430189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424305 11.545921
2 0.430190 11.706061
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.549401594397025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2315 %
Double Excitation Contribution : 7.7685 %
||T1||/||T2|| : 3.4457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.943248 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.077871 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.081597 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.067884 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.060077 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.067884 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.060077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192074
Printed all double excitations greater than 0.055744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9364 %
Double Excitation Contribution : 7.0636 %
||T1||/||T2|| : 3.6273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.538797 |
| 2 3 | 2 1 | 97 | | -0.363856 |
| 3 2 | 1 1 | 65 | | 0.538797 |
| 3 2 | 2 1 | 66 | | -0.363856 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013854 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014888 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017506 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034169 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.029766 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043005 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037478 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029668 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.025560 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019110 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012390 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012176 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.016582 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031181 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.026795 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037519 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.032259 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024423 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.020666 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015687 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011633 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.011166 |
| 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012224 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023122 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.018973 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029245 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.023500 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020941 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016807 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.012371 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.039619 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038298 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014936 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018078 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016888 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011921 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.016582 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031181 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026795 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037519 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.032259 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024423 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020666 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015687 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.014867 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.016434 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024631 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.023661 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011633 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011166 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016807 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.012371 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.023110 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.013978 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.025071 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.039619 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.038298 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014936 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018078 |
| 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012318 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021697 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017017 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026088 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019941 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017891 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013682 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013854 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014888 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017506 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.034169 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029766 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043005 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037478 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029668 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025560 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019110 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012318 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021697 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017017 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026088 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.019941 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017891 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016888 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.011921 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.014867 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.016434 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024631 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.023661 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.023110 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013978 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025071 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012390 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012176 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013682 |
| 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012224 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023122 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018973 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029245 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.023500 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.192807
Printed all double excitations greater than 0.010631
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424305 11.545923
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.555286550643572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2456 %
Double Excitation Contribution : 7.7544 %
||T1||/||T2|| : 3.4490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.943323 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.077744 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.081528 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.067801 |
| 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.060031 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.067801 |
| 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.060031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192089
Printed all double excitations greater than 0.055693
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.431429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4244873004 11.5508870225
2 0.4271264706 11.6227024980
3 0.4313564000 11.7378047309
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.555104120745867
@@ 4 2 -106.552464950502269
@@ 4 3 -106.548235021145061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0502 %
Double Excitation Contribution (+/-): 0.9132 % / 2.0366 %
||T1||/||T2|| : 5.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.957998 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.039528 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.041383 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.034560 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.034560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.034350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5639 %
Double Excitation Contribution (+/-): 0.6983 % / 1.7378 %
||T1||/||T2|| : 6.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.529853 |
| 2 3 | 2 1 | 97 | | -0.378454 |
| 3 2 | 1 1 | 65 | | 0.529853 |
| 3 2 | 2 1 | 66 | | -0.378454 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.006245 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.006630 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006791 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007307 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008053 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016346 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014411 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020930 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018337 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014539 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012554 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009394 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007102 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009015 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014520 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010257 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012788 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014891 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018075 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013748 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015702 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010039 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011899 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008586 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010113 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006594 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007687 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010938 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009374 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014685 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012066 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010745 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008715 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.006445 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.017910 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.019433 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016939 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018794 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007324 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007813 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008875 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007355 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008300 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007102 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014520 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012788 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018075 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015702 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011899 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010113 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007687 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007088 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.007694 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.007742 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.008505 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011514 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012749 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010924 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.012277 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008715 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.006445 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.010704 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011344 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.006431 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006849 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.011483 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.012307 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017910 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019433 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.016939 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.018794 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007324 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007813 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008875 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009437 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007988 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008598 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012733 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008521 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010059 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007424 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009036 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007013 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006791 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007307 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008053 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016346 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014411 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020930 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018337 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014539 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012554 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009394 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009015 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009437 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007988 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012733 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010059 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009036 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007355 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008300 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.007088 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.007694 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.007742 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.008505 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011514 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012749 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.010924 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.012277 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010704 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011344 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006431 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006849 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.011483 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012307 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007013 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010938 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009374 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014685 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012066 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010745 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010257 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014891 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008598 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013748 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008521 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010039 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007424 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006594 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.006243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4630 %
Double Excitation Contribution (+/-): 0.7322 % / 1.8048 %
||T1||/||T2|| : 6.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.553950 |
| 2 3 | 2 1 | 97 | | -0.371375 |
| 3 2 | 1 1 | 65 | | -0.553950 |
| 3 2 | 2 1 | 66 | | 0.371375 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007121 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007648 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.008970 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017534 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015292 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022107 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019290 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015275 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013167 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.009847 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006390 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.007502 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009802 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.015304 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011043 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.013466 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015951 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018963 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014693 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016458 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010700 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012420 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009140 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010554 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | 0.007037 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.008014 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.011677 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.009655 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014865 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012038 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010721 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008633 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | 0.006373 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.018963 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.020401 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.017793 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.019693 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007676 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008192 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009292 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007680 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008680 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007502 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015304 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013466 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018963 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.016458 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012420 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010554 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.008014 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007164 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.007637 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.007872 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.008442 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011561 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012589 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010781 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.012070 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008633 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.006373 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.011374 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011931 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.006822 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007206 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.012235 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.012939 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.018963 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.020401 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.017793 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.019693 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007676 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008192 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009292 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009475 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007936 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008901 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012664 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008738 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009877 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007689 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008885 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006848 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007121 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007648 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008970 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017534 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015292 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022107 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019290 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.015275 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013167 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009847 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009802 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009475 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007936 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012664 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009877 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008885 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.007680 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008680 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.007164 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.007637 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.007872 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.008442 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.011561 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.012589 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010781 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.012070 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011374 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011931 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006822 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007206 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.012235 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012939 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006390 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006848 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011677 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009655 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014865 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012038 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010721 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011043 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015951 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008901 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014693 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008738 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010700 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007689 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.007037 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.006371
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= 0.431356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424487 11.550867
2 0.427126 11.622687
3 0.431356 11.737789
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.548235614403850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0502 %
Double Excitation Contribution (+/-): 0.9132 % / 2.0366 %
||T1||/||T2|| : 5.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.957999 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.039528 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.041383 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.034560 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.034560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.034350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5639 %
Double Excitation Contribution (+/-): 0.6983 % / 1.7378 %
||T1||/||T2|| : 6.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.529854 |
| 2 3 | 2 1 | 97 | | -0.378455 |
| 3 2 | 1 1 | 65 | | 0.529854 |
| 3 2 | 2 1 | 66 | | -0.378455 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.006245 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.006630 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006791 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007307 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008053 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016346 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014411 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020930 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018337 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014539 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012554 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009395 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007102 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009015 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014520 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010257 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012788 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014891 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018075 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013748 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015702 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010039 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011899 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008586 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010113 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006594 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007687 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010938 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009374 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014685 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012066 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010745 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008715 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.006445 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.017910 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.019433 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016939 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018794 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007324 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007813 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008875 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007355 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008300 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007102 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014520 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012788 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018075 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015702 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011899 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010113 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007687 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007088 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.007694 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.007742 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.008505 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011514 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012749 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010924 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.012277 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008715 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.006445 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.010704 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011344 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.006431 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006849 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.011483 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.012307 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017910 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019433 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.016939 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.018794 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007324 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007813 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008875 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009437 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007988 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008598 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012733 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008521 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010059 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007424 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009036 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007013 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006791 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007307 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008053 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016346 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014411 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020930 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018337 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014539 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012554 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009395 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009015 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009437 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007988 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012733 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010059 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009036 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007355 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008300 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.007088 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.007694 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.007742 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.008505 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011514 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012749 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.010924 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.012277 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010704 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011344 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006431 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006849 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.011483 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012307 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007013 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010938 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009374 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014685 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012066 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010745 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010257 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014891 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008598 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013748 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008521 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010039 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007424 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006594 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.006243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4630 %
Double Excitation Contribution (+/-): 0.7322 % / 1.8048 %
||T1||/||T2|| : 6.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.553950 |
| 2 3 | 2 1 | 97 | | -0.371375 |
| 3 2 | 1 1 | 65 | | -0.553950 |
| 3 2 | 2 1 | 66 | | 0.371375 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007121 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007648 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.008970 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017534 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015292 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022107 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019290 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015275 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013167 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.009847 |
| 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006390 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.007502 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009802 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.015304 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011043 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.013466 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015951 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018963 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014693 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016458 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010700 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012420 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009140 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010554 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | 0.007037 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.008014 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.011677 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.009655 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014865 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012038 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010721 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008633 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | 0.006373 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.018963 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.020401 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.017793 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.019693 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007676 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008192 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009292 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007680 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008680 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007502 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015304 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013466 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018963 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.016458 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012420 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010554 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.008014 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007164 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.007637 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.007872 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.008442 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011561 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012589 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010781 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.012070 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008633 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.006373 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.011374 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011931 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.006822 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007206 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.012235 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.012939 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.018963 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.020401 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.017793 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.019693 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007676 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008192 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009292 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009475 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007936 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008901 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012664 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008738 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009877 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007689 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008885 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006848 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007121 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007648 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008970 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017534 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015292 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022107 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019290 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.015275 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013167 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009847 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009802 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009475 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007936 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012664 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009877 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008885 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.007680 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008680 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.007164 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.007637 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.007872 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.008442 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.011561 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.012589 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010781 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.012070 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011374 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011931 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006822 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.007206 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.012235 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012939 |
| 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006390 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006848 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011677 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009655 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014865 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012038 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010721 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011043 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015951 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008901 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014693 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008738 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010700 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007689 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.007037 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.006371
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= 0.427126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424496 11.551124
2 0.427129 11.622778
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.552462164630882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0545 %
Double Excitation Contribution (+/-): 0.9117 % / 2.0337 %
||T1||/||T2|| : 5.7403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.958000 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.039482 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.041355 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.034529 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.034529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5673 %
Double Excitation Contribution (+/-): 0.6972 % / 1.7356 %
||T1||/||T2|| : 6.3329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 96 | | 0.529883 |
| 2 3 | 2 1 | 97 | | -0.378460 |
| 3 2 | 1 1 | 65 | | 0.529883 |
| 3 2 | 2 1 | 66 | | -0.378460 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.006621 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006788 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007305 |
| 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008043 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016330 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014398 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020914 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.018329 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014534 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012553 |
| 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009394 |
| 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007091 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009002 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014503 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010244 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012774 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014877 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018061 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013738 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015693 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010034 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011893 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008584 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010111 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006593 |
| 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007685 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010929 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009367 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014677 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012062 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010742 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008714 |
| 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.006445 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.017885 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.019408 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016925 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018780 |
| 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007321 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007810 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008872 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007353 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008298 |
| 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007091 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014503 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012774 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018061 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015693 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011893 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010111 |
| 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007685 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007078 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.007683 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.007732 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.008494 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011502 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012735 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010917 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.012269 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008714 |
| 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.006445 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.010684 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011324 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.006421 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006839 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.011464 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.012287 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017885 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019408 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.016925 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.018780 |
| 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007321 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007810 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008872 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009428 |
| 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007982 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008591 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012724 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008516 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010054 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007421 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009033 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007012 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006788 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007305 |
| 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008043 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016330 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014398 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020914 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018329 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014534 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012553 |
| 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009394 |
| 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009002 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009428 |
| 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007982 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012724 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010054 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009033 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007353 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008298 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.007078 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.007683 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.007732 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.008494 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011502 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012735 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.010917 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.012269 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010684 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011324 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.006421 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006839 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.011464 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012287 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007012 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010929 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009367 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014677 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012062 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010742 |
| 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010244 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014877 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008591 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013738 |
| 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008516 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010034 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007421 |
| 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006593 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.006239
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424494 11.551068
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.555097457133442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0573 %
Double Excitation Contribution (+/-): 0.9108 % / 2.0319 %
||T1||/||T2|| : 5.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.958014 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.039451 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.041337 |
| 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.034508 |
| 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.034508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034308
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.5940637576
Total MP2 energy: -106.9675957515
Total CC2 energy: -106.9710879538
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2123443 | 5.77818 | 46604.182 | 92.75 |
| ^1A1 | 2 | 0.2911737 | 7.92324 | 63905.240 | 92.58 |
| ^1A1 | 3 | 0.3201829 | 8.71262 | 70272.033 | 92.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2104595 | 5.72689 | 46190.525 | 97.54 |
| ^3A1 | 2 | 0.2889195 | 7.86190 | 63410.504 | 97.26 |
| ^3A1 | 3 | 0.3194558 | 8.69284 | 70112.449 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2852746 | 7.76272 | 62610.531 | 92.72 |
| ^1B1 | 2 | 0.3312506 | 9.01379 | 72701.110 | 93.31 |
| ^1B1 | 3 | 0.3535248 | 9.61990 | 77589.717 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2842910 | 7.73595 | 62394.659 | 97.27 |
| ^3B1 | 2 | 0.3291607 | 8.95692 | 72242.427 | 97.73 |
| ^3B1 | 3 | 0.3526406 | 9.59584 | 77395.673 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2852746 | 7.76272 | 62610.531 | 92.72 |
| ^1B2 | 2 | 0.3312506 | 9.01379 | 72701.110 | 93.31 |
| ^1B2 | 3 | 0.3535248 | 9.61990 | 77589.717 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2842910 | 7.73595 | 62394.659 | 97.27 |
| ^3B2 | 2 | 0.3291607 | 8.95692 | 72242.427 | 97.73 |
| ^3B2 | 3 | 0.3526406 | 9.59584 | 77395.673 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3881519 | 10.56215 | 85189.492 | 92.70 |
| ^1A2 | 2 | 0.4019256 | 10.93695 | 88212.468 | 93.21 |
| ^1A2 | 3 | 0.4031967 | 10.97154 | 88491.453 | 93.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3884595 | 10.57052 | 85257.013 | 97.15 |
| ^3A2 | 2 | 0.4000122 | 10.88489 | 87792.537 | 97.54 |
| ^3A2 | 3 | 0.4029649 | 10.96523 | 88440.578 | 97.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7587436736
2 ^1A1 -106.6799142519
3 ^1A1 -106.6509050100
1 ^3A1 -106.7606284362
2 ^3A1 -106.6821684350
3 ^3A1 -106.6516321276
1 ^1B1 -106.6858133818
2 ^1B1 -106.6398373219
3 ^1B1 -106.6175631869
1 ^3B1 -106.6867969683
2 ^3B1 -106.6419272320
3 ^3B1 -106.6184473171
1 ^1B2 -106.6858133818
2 ^1B2 -106.6398373219
3 ^1B2 -106.6175631869
1 ^3B2 -106.6867969683
2 ^3B2 -106.6419272320
3 ^3B2 -106.6184473171
1 ^1A2 -106.5829360628
2 ^1A2 -106.5691623734
3 ^1A2 -106.5678912235
1 ^3A2 -106.5826284169
2 ^3A2 -106.5710757175
3 ^3A2 -106.5681230249
Total SCF energy: -106.5940637576
Total RSTAR energy: -106.9710879538
Total CCSD energy: -106.9697487634
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2467345 | 6.71399 | 54151.964 | 95.55 |
| ^1A1 | 2 | 0.3295299 | 8.96696 | 72323.450 | 95.60 |
| ^1A1 | 3 | 0.3647122 | 9.92432 | 80045.066 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2398757 | 6.52735 | 52646.628 | 98.53 |
| ^3A1 | 2 | 0.3243709 | 8.82658 | 71191.178 | 98.51 |
| ^3A1 | 3 | 0.3635404 | 9.89244 | 79787.895 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3208761 | 8.73148 | 70424.164 | 95.69 |
| ^1B1 | 2 | 0.3571776 | 9.71930 | 78391.418 | 95.59 |
| ^1B1 | 3 | 0.3935175 | 10.70816 | 86367.115 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3187360 | 8.67325 | 69954.463 | 98.52 |
| ^3B1 | 2 | 0.3521402 | 9.58222 | 77285.841 | 98.62 |
| ^3B1 | 3 | 0.3920996 | 10.66957 | 86055.922 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3208761 | 8.73148 | 70424.164 | 95.69 |
| ^1B2 | 2 | 0.3571776 | 9.71930 | 78391.418 | 95.59 |
| ^1B2 | 3 | 0.3935175 | 10.70816 | 86367.115 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3187360 | 8.67325 | 69954.463 | 98.52 |
| ^3B2 | 2 | 0.3521402 | 9.58222 | 77285.841 | 98.62 |
| ^3B2 | 3 | 0.3920996 | 10.66957 | 86055.922 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4262072 | 11.59769 | 93541.657 | 95.66 |
| ^1A2 | 2 | 0.4304118 | 11.71210 | 94464.463 | 95.73 |
| ^1A2 | 3 | 0.4319002 | 11.75260 | 94791.141 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4262364 | 11.59848 | 93548.080 | 98.50 |
| ^3A2 | 2 | 0.4268217 | 11.61441 | 93676.525 | 98.60 |
| ^3A2 | 3 | 0.4314289 | 11.73978 | 94687.701 | 98.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7230142594
2 ^1A1 -106.6402188746
3 ^1A1 -106.6050366051
1 ^3A1 -106.7298730725
2 ^3A1 -106.6453778855
3 ^3A1 -106.6062083626
1 ^1B1 -106.6488726612
2 ^1B1 -106.6125711804
3 ^1B1 -106.5762312273
1 ^3B1 -106.6510127756
2 ^3B1 -106.6176085560
3 ^3B1 -106.5776491264
1 ^1B2 -106.6488726612
2 ^1B2 -106.6125711804
3 ^1B2 -106.5762312273
1 ^3B2 -106.6510127756
2 ^3B2 -106.6176085560
3 ^3B2 -106.5776491264
1 ^1A2 -106.5435416121
2 ^1A2 -106.5393369977
3 ^1A2 -106.5378485435
1 ^3A2 -106.5435123465
2 ^3A2 -106.5429271078
3 ^3A2 -106.5383198491
Total SCF energy: -106.5940637576
Total RSTAR energy: -106.9697487634
Total CC3 energy: -106.9795914211
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2441135 | 6.64266 | 53576.709 | 92.14 |
| ^1A1 | 2 | 0.3274848 | 8.91132 | 71874.615 | 92.24 |
| ^1A1 | 3 | 0.3627957 | 9.87217 | 79624.458 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2392999 | 6.51168 | 52520.252 | 97.40 |
| ^3A1 | 2 | 0.3234870 | 8.80253 | 70997.187 | 97.26 |
| ^3A1 | 3 | 0.3618013 | 9.84512 | 79406.216 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3195006 | 8.69405 | 70122.272 | 92.48 |
| ^1B1 | 2 | 0.3564140 | 9.69852 | 78223.830 | 92.73 |
| ^1B1 | 3 | 0.3917647 | 10.66046 | 85982.423 | 92.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3177473 | 8.64634 | 69737.467 | 97.32 |
| ^3B1 | 2 | 0.3526248 | 9.59541 | 77392.199 | 97.61 |
| ^3B1 | 3 | 0.3905515 | 10.62745 | 85716.140 | 97.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3195006 | 8.69405 | 70122.272 | 92.48 |
| ^1B2 | 2 | 0.3564140 | 9.69852 | 78223.830 | 92.73 |
| ^1B2 | 3 | 0.3917647 | 10.66046 | 85982.423 | 92.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3177473 | 8.64634 | 69737.467 | 97.32 |
| ^3B2 | 2 | 0.3526248 | 9.59541 | 77392.199 | 97.61 |
| ^3B2 | 3 | 0.3905515 | 10.62745 | 85716.140 | 97.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4243049 | 11.54592 | 93124.154 | 92.25 |
| ^1A2 | 2 | 0.4301898 | 11.70606 | 94415.753 | 92.94 |
| ^1A2 | 3 | 0.4317163 | 11.74760 | 94750.777 | 93.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4244940 | 11.55107 | 93165.655 | 97.06 |
| ^3A2 | 2 | 0.4271293 | 11.62278 | 93744.035 | 97.57 |
| ^3A2 | 3 | 0.4313558 | 11.73779 | 94671.656 | 97.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7354779708
2 ^1A1 -106.6521065739
3 ^1A1 -106.6167956924
1 ^3A1 -106.7402915445
2 ^3A1 -106.6561044336
3 ^3A1 -106.6177900761
1 ^1B1 -106.6600908399
2 ^1B1 -106.6231774215
3 ^1B1 -106.5878266726
1 ^3B1 -106.6618441383
2 ^3B1 -106.6269666126
3 ^3B1 -106.5890399456
1 ^1B2 -106.6600908399
2 ^1B2 -106.6231774215
3 ^1B2 -106.5878266726
1 ^3B2 -106.6618441383
2 ^3B2 -106.6269666126
3 ^3B2 -106.5890399456
1 ^1A2 -106.5552865506
2 ^1A2 -106.5494015944
3 ^1A2 -106.5478751136
1 ^3A2 -106.5550974571
2 ^3A2 -106.5524621646
3 ^3A2 -106.5482356144
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 87190.291 21970.250
Date and time (Linux) : Thu Jan 23 04:22:47 2020
Host name : cribbar001
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 hours 13 minutes 19 seconds
Total wall time used in DALTON: 6 hours 6 minutes 13 seconds
Date and time (Linux) : Thu Jan 23 04:22:47 2020
Host name : cribbar001
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