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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-18.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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) : Fri Jan 24 18:37:11 2020
Host name : nazare051.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 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: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.90000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
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: N _2 N _1 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.352441 0.000000 1.000000 0.000000
IC 6.352441 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79556.66 MHz ( 2.653724 cm-1)
@ Nuclear repulsion energy : 27.222222222222 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.40 seconds
Total CPU time used in HERMIT: 2.59 seconds
Total wall time used in HERMIT: 0.66 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.739570 -1.408941 -0.438186
Huckel EHT eigenvalues for symmetry : 2
-0.678470
Huckel EHT eigenvalues for symmetry : 3
-0.678470
Huckel EHT eigenvalues for symmetry : 5
-15.712937 -0.799365 -0.178601
Huckel EHT eigenvalues for symmetry : 6
-0.338930
Huckel EHT eigenvalues for symmetry : 7
-0.338930
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 18:37:12 2020
Host name : nazare051.cluster
Title lines from ".mol" input file:
N2/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 EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -108.444564937 3.85D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.001471
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.909638496 8.75D-01 -4.65D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.980497
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.934431453 1.47D-01 -2.48D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990116
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.936053495 3.26D-02 -1.62D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989573
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.936150352 4.15D-03 -9.69D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989815
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.936152308 4.26D-04 -1.96D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989805
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.936152325 5.70D-05 -1.67D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989810
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.936152325 9.20D-06 -3.89D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989809
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.936152325 8.25D-07 -1.05D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.936152325332 8.25D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.62866584 -1.57650595 -0.64605523 0.29125283 0.39038539
0.76895686 1.07471726 1.23915183 1.64071647 2.53919277
2.62212361 3.04763378 3.05097785 3.42383187 4.93175402
6.67900788 6.84059697 7.13869011 7.34802746 8.86311797
8.92457332 9.06228922 9.15336987
2 B3u -0.68503089 0.33833211 1.09821487 1.31873834 2.44309050
2.75936917 3.14033685 3.75542371 6.74833414 7.37269696
8.57682421 8.69457486 8.77139941 10.66206364 12.38688087
25.99037305
3 B2u -0.68503089 0.33833211 1.09821487 1.31873834 2.44309050
2.75936917 3.14033685 3.75542371 6.74833414 7.37269696
8.57682421 8.69457486 8.77139941 10.66206364 12.38688087
25.99037305
4 B1g 0.76895686 2.53919277 3.05097785 6.84059697 7.34802746
8.86311797 9.06228922 10.43485511
5 B1u -15.61895551 -0.72872661 0.28049573 0.60249520 0.97456771
1.16055278 1.37102239 1.80918033 2.65508052 3.05600671
3.41113010 3.59709957 3.95168318 4.64446331 6.43164722
7.22277647 7.49772909 8.28819390 8.77446123 9.69365733
9.82932955 11.25137554
6 B2g 0.21967999 0.55264013 1.35592570 1.77751974 2.96685817
3.03034599 3.47970813 5.27650548 7.76582703 8.56814473
8.87621838 9.05185941 10.17006179 13.72196856 19.37176893
27.09963840
7 B3g 0.21967999 0.55264013 1.35592570 1.77751974 2.96685817
3.03034599 3.47970813 5.27650548 7.76582703 8.56814473
8.87621838 9.05185941 10.17006179 13.72196856 19.37176893
27.09963840
8 Au 1.16055278 3.05600671 3.95168318 7.49772909 8.28819390
9.69365733 11.25137554 12.70227522
E(LUMO) : 0.21967999 au (symmetry 6)
- E(HOMO) : -0.64605523 au (symmetry 1)
------------------------------------------
gap : 0.86573522 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.578 0.314
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.936152325332
@ Nuclear repulsion: 27.222222222222
@ Electronic energy: -136.158374547554
@ Final gradient norm: 0.000000824846
Date and time (Linux) : Fri Jan 24 18:37:12 2020
Host name : nazare051.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0157 0.0036 0.0919 0.0087 0.0000 0.1450
2 N :s 0.0113 0.6843 0.2201 0.1165 -0.0091 0.0000 0.9122
3 N :s 0.0001 0.0024 -0.0271 -0.8391 -0.4458 -0.0000 -2.2187
4 N :s -0.0041 -0.1272 0.0676 -0.1652 -0.2325 -0.0000 0.5672
5 N :s -0.0039 -0.1499 0.2212 3.1332 0.4997 -0.0000 3.1369
6 N :pz -0.0092 -0.4416 0.7246 -0.1835 0.1557 -0.0000 -0.1451
7 N :pz 0.0034 0.0070 -0.0020 0.2381 -0.4100 0.0000 -0.0532
8 N :pz 0.0046 0.1599 -0.1389 -0.9953 2.0833 0.0000 1.1414
9 N :pz 0.0022 0.0969 -0.0795 0.1237 -2.1029 0.0000 -1.7129
10 N :dxx -0.0006 -0.0010 0.0015 -0.0311 -0.0077 -0.0795 -0.0655
11 N :dyy -0.0006 -0.0010 0.0015 -0.0311 -0.0077 0.0795 -0.0655
12 N :dzz -0.0005 0.0076 -0.0049 -0.0252 0.0053 -0.0000 0.0091
13 N :dxx -0.0004 -0.0079 0.0054 -0.0518 -0.0030 0.3485 -0.1014
14 N :dyy -0.0004 -0.0079 0.0054 -0.0518 -0.0030 -0.3485 -0.1014
15 N :dzz 0.0017 0.0135 -0.0148 -0.0986 -0.1199 0.0000 -0.4291
16 N :dxx 0.0000 -0.0008 -0.0104 -0.5890 -0.2432 -0.3186 -1.2829
17 N :dyy 0.0000 -0.0008 -0.0104 -0.5890 -0.2432 0.3186 -1.2829
18 N :dzz 0.0002 0.0050 -0.0133 -0.5819 0.1081 0.0000 -0.0029
19 N :fxxz -0.0000 0.0000 -0.0007 0.0077 -0.0144 0.0024 -0.0050
20 N :fyyz -0.0000 0.0000 -0.0007 0.0077 -0.0144 -0.0024 -0.0050
21 N :fzzz -0.0002 -0.0023 0.0015 0.0059 -0.0106 0.0000 -0.0049
22 N :fxxz -0.0001 -0.0052 0.0048 0.1094 -0.2070 -0.0015 -0.0599
23 N :fyyz -0.0001 -0.0052 0.0048 0.1094 -0.2070 0.0015 -0.0599
24 N :fzzz -0.0002 -0.0071 0.0059 0.1016 -0.2787 -0.0000 -0.2713
25 N :g500 -0.0000 0.0004 -0.0003 -0.0097 -0.0048 -0.0333 -0.0249
26 N :g500 -0.0001 0.0008 -0.0006 -0.0194 -0.0096 -0.0000 -0.0497
27 N :g500 -0.0003 0.0003 0.0004 -0.0160 -0.0007 -0.0349 -0.0194
28 N :g500 -0.0000 0.0004 -0.0003 -0.0097 -0.0048 0.0333 -0.0249
29 N :g500 -0.0003 0.0003 0.0004 -0.0160 -0.0007 0.0349 -0.0194
30 N :g500 -0.0002 0.0004 -0.0001 -0.0039 0.0085 -0.0000 0.0248
Orbital 8 9 10 11 12 13
1 N :s 0.1826 -0.0715 -0.0000 0.1922 0.3733 0.0000
2 N :s 1.0458 -0.3273 -0.0000 0.4792 0.8993 -0.0000
3 N :s -0.8797 -0.6179 0.0000 -5.1318 -3.2097 0.0000
4 N :s 2.4904 -4.3216 0.0000 5.1969 6.7193 -0.0000
5 N :s 1.8799 0.9661 0.0000 2.3104 1.9933 -0.0000
6 N :pz 0.5118 0.3634 0.0000 0.0617 -0.3494 -0.0000
7 N :pz 0.4704 4.0602 0.0000 -0.5027 0.1227 0.0000
8 N :pz -2.6555 -15.3304 -0.0000 3.9279 -1.7202 -0.0000
9 N :pz 1.2414 -0.6010 0.0000 -1.4468 0.7195 0.0000
10 N :dxx -0.0425 0.0035 0.1399 -0.0987 -0.1336 -0.1318
11 N :dyy -0.0425 0.0035 -0.1399 -0.0987 -0.1336 0.1318
12 N :dzz -0.0864 0.1163 0.0000 -0.0059 -0.1865 -0.0000
13 N :dxx -0.1024 0.1156 -0.9225 -0.1806 -0.3404 0.9268
14 N :dyy -0.1024 0.1156 0.9225 -0.1806 -0.3404 -0.9268
15 N :dzz 0.1289 -0.9049 -0.0000 -1.1559 0.2057 0.0000
16 N :dxx -0.4789 -0.6127 0.2317 -1.3154 -0.8429 -0.1669
17 N :dyy -0.4789 -0.6127 -0.2317 -1.3154 -0.8429 0.1669
18 N :dzz -1.7143 2.5845 -0.0000 0.0977 -1.8026 0.0000
19 N :fxxz 0.0204 0.0750 -0.0177 -0.0323 0.0269 -0.0318
20 N :fyyz 0.0204 0.0750 0.0177 -0.0323 0.0269 0.0318
21 N :fzzz 0.0150 0.0718 0.0000 -0.0193 0.0228 0.0000
22 N :fxxz 0.2642 1.6849 0.2030 -0.3920 0.2465 0.2711
23 N :fyyz 0.2642 1.6849 -0.2030 -0.3920 0.2465 -0.2711
24 N :fzzz 0.4378 1.3440 0.0000 -0.9634 0.5783 -0.0000
25 N :g500 -0.0101 -0.0092 0.0685 -0.0491 -0.0356 -0.0618
26 N :g500 -0.0202 -0.0184 0.0000 -0.0983 -0.0712 -0.0000
27 N :g500 -0.0383 0.0466 0.0742 -0.0309 -0.1049 -0.0568
28 N :g500 -0.0101 -0.0092 -0.0685 -0.0491 -0.0356 0.0618
29 N :g500 -0.0383 0.0466 -0.0742 -0.0309 -0.1049 0.0568
30 N :g500 -0.0430 0.1168 0.0000 0.0644 -0.1002 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6674 -0.2616 -0.0235 -0.7017 -0.0000 0.2090 -0.6863
2 N :px -0.0140 0.7133 -0.5772 -2.0786 -0.0000 0.4608 1.9999
3 N :px -0.0423 -3.1179 2.7408 8.5418 0.0000 -2.1653 -8.7760
4 N :px -0.0640 1.0856 -0.3949 -0.7186 0.0000 0.1491 0.7674
5 N :dxz -0.0089 0.0085 0.1639 -0.0521 0.0000 -0.2858 0.0276
6 N :dxz -0.0339 0.0028 -0.7587 0.3417 -0.0000 2.3086 -0.1370
7 N :dxz -0.0255 0.0115 0.9457 -0.2239 -0.0000 -0.8469 0.1403
8 N :fxxx 0.0002 0.0195 -0.0133 -0.0512 0.0146 0.0106 0.0719
9 N :fxyy 0.0002 0.0195 -0.0133 -0.0512 -0.0439 0.0106 0.0719
10 N :fxzz 0.0038 0.0191 -0.0058 -0.0625 0.0000 -0.0219 0.0885
11 N :fxxx -0.0008 0.3420 -0.2564 -0.9816 -0.1319 0.2003 1.3184
12 N :fxyy -0.0008 0.3420 -0.2564 -0.9816 0.3956 0.2003 1.3184
13 N :fxzz 0.0046 0.3381 -0.3163 -0.9753 -0.0000 0.3849 1.1325
14 N :g500 0.0006 0.0028 0.0626 -0.0303 -0.0013 -0.1340 0.0109
15 N :g500 0.0006 0.0028 0.0626 -0.0303 0.0038 -0.1340 0.0109
16 N :g500 -0.0004 0.0020 0.0791 -0.0298 0.0000 -0.1836 0.0160
Orbital 8 9 10 11
1 N :px 0.2545 -0.0000 -0.6072 -2.6624
2 N :px 0.7474 -0.0000 0.4593 0.7193
3 N :px -0.8422 0.0000 -1.3546 2.9895
4 N :px -0.0788 0.0000 0.2709 0.5246
5 N :dxz 0.0769 0.0000 -1.4696 0.7150
6 N :dxz -0.6062 -0.0000 6.1568 -3.8100
7 N :dxz 0.6930 0.0000 -0.7423 0.5930
8 N :fxxx -0.0082 0.0190 -0.0179 0.0189
9 N :fxyy -0.0082 -0.0570 -0.0179 0.0189
10 N :fxzz 0.0827 0.0000 0.0588 0.4938
11 N :fxxx 0.3057 -0.0277 0.1906 -0.1503
12 N :fxyy 0.3057 0.0830 0.1906 -0.1503
13 N :fxzz -0.7017 -0.0000 0.3236 -0.7315
14 N :g500 0.0211 -0.1242 -0.4921 0.3268
15 N :g500 0.0211 0.3726 -0.4921 0.3268
16 N :g500 0.0523 0.0000 -0.7874 0.5034
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6674 -0.2616 -0.0235 -0.7017 -0.0000 0.2090 -0.6863
2 N :py -0.0140 0.7133 -0.5772 -2.0786 0.0000 0.4608 1.9999
3 N :py -0.0423 -3.1179 2.7408 8.5418 0.0000 -2.1653 -8.7760
4 N :py -0.0640 1.0856 -0.3949 -0.7186 0.0000 0.1491 0.7674
5 N :dyz -0.0089 0.0085 0.1639 -0.0521 0.0000 -0.2858 0.0276
6 N :dyz -0.0339 0.0028 -0.7587 0.3417 -0.0000 2.3086 -0.1370
7 N :dyz -0.0255 0.0115 0.9457 -0.2239 -0.0000 -0.8469 0.1403
8 N :fxxy 0.0002 0.0195 -0.0133 -0.0512 -0.0439 0.0106 0.0719
9 N :fyyy 0.0002 0.0195 -0.0133 -0.0512 0.0146 0.0106 0.0719
10 N :fyzz 0.0038 0.0191 -0.0058 -0.0625 -0.0000 -0.0219 0.0885
11 N :fxxy -0.0008 0.3420 -0.2564 -0.9816 0.3956 0.2003 1.3184
12 N :fyyy -0.0008 0.3420 -0.2564 -0.9816 -0.1319 0.2003 1.3184
13 N :fyzz 0.0046 0.3381 -0.3163 -0.9753 -0.0000 0.3849 1.1325
14 N :g500 0.0006 0.0028 0.0626 -0.0303 0.0038 -0.1340 0.0109
15 N :g500 0.0006 0.0028 0.0626 -0.0303 -0.0013 -0.1340 0.0109
16 N :g500 -0.0004 0.0020 0.0791 -0.0298 0.0000 -0.1836 0.0160
Orbital 8 9 10 11
1 N :py 0.2545 -0.0000 -0.6072 -2.6624
2 N :py 0.7474 0.0000 0.4593 0.7193
3 N :py -0.8422 0.0000 -1.3546 2.9895
4 N :py -0.0788 0.0000 0.2709 0.5246
5 N :dyz 0.0769 0.0000 -1.4696 0.7150
6 N :dyz -0.6062 -0.0000 6.1568 -3.8100
7 N :dyz 0.6930 0.0000 -0.7423 0.5930
8 N :fxxy -0.0082 -0.0570 -0.0179 0.0189
9 N :fyyy -0.0082 0.0190 -0.0179 0.0189
10 N :fyzz 0.0827 0.0000 0.0588 0.4938
11 N :fxxy 0.3057 0.0830 0.1906 -0.1503
12 N :fyyy 0.3057 -0.0277 0.1906 -0.1503
13 N :fyzz -0.7017 -0.0000 0.3236 -0.7315
14 N :g500 0.0211 0.3726 -0.4921 0.3268
15 N :g500 0.0211 -0.1242 -0.4921 0.3268
16 N :g500 0.0523 0.0000 -0.7874 0.5034
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1591 -0.2797 -0.2637 0.0000 0.7239 2.4128 -0.7861
2 N :dxy -0.6970 1.8450 1.8535 -0.0000 -3.1323 -9.2636 3.0202
3 N :dxy 0.6372 -0.4634 -0.3338 0.0000 0.2885 0.6579 -0.1967
4 N :fxyz -0.0048 0.0354 -0.0637 0.0000 -0.3554 0.3244 0.6810
5 N :fxyz 0.0030 -0.4060 0.5422 -0.0000 0.1545 -0.2202 -0.3266
6 N :g500 0.0666 -0.1369 -0.1235 0.1947 0.2578 0.9501 -0.3871
7 N :g500 0.0666 -0.1369 -0.1235 -0.1947 0.2578 0.9501 -0.3871
8 N :g500 0.0697 -0.1484 -0.1136 0.0000 0.6178 0.9354 0.0047
Orbital 8
1 N :dxy -1.9853
2 N :dxy 12.6949
3 N :dxy -0.6379
4 N :fxyz -0.0761
5 N :fxyz 0.0594
6 N :g500 -1.4277
7 N :g500 -1.4277
8 N :g500 -1.3911
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7092 -0.0029 0.0129 0.0957 -0.0202 0.0000 0.1324
2 N :s 0.0091 0.5993 0.2665 0.2621 0.2945 0.0000 0.6162
3 N :s 0.0010 0.0046 0.0788 -1.4571 -0.0814 -0.0000 -2.4233
4 N :s -0.0010 0.0472 7.6387 -5.6821 -17.4808 -0.0000 -13.3967
5 N :s -0.0045 0.0094 12.0859 33.4030 -14.8546 -0.0000 21.6526
6 N :pz -0.0072 0.3612 0.0851 -0.1187 -0.0288 -0.0000 0.7154
7 N :pz 0.0040 0.0024 0.6925 -0.4240 -1.4972 -0.0000 -1.4556
8 N :pz -0.0005 -0.0732 -8.4435 3.0270 18.8594 0.0000 14.3205
9 N :pz 0.0019 -0.0120 -5.1207 -8.2549 5.4241 0.0000 -4.1951
10 N :dxx -0.0006 0.0019 -0.0031 -0.0389 0.0161 0.0743 -0.0605
11 N :dyy -0.0006 0.0019 -0.0031 -0.0389 0.0161 -0.0743 -0.0605
12 N :dzz -0.0005 0.0008 -0.0165 -0.0188 0.0259 -0.0000 0.0064
13 N :dxx -0.0000 0.0007 -0.0378 -0.0633 0.1026 -0.3347 -0.0699
14 N :dyy -0.0000 0.0007 -0.0378 -0.0633 0.1026 0.3347 -0.0699
15 N :dzz 0.0006 -0.0004 0.4036 -0.3676 -0.8920 -0.0000 -1.0390
16 N :dxx 0.0003 0.0094 0.0447 -1.7844 -0.0144 0.6645 -2.5261
17 N :dyy 0.0003 0.0094 0.0447 -1.7844 -0.0144 -0.6645 -2.5261
18 N :dzz 0.0006 0.0077 1.4994 -1.8818 -3.4989 -0.0000 -3.7876
19 N :fxxz -0.0000 0.0005 0.0153 -0.0097 -0.0332 0.0057 -0.0349
20 N :fyyz -0.0000 0.0005 0.0153 -0.0097 -0.0332 -0.0057 -0.0349
21 N :fzzz -0.0001 0.0001 -0.0129 0.0100 0.0277 0.0000 0.0297
22 N :fxxz 0.0003 0.0053 0.4477 -0.2237 -0.9788 -0.0755 -0.8670
23 N :fyyz 0.0003 0.0053 0.4477 -0.2237 -0.9788 0.0755 -0.8670
24 N :fzzz 0.0003 0.0044 0.2924 -0.1828 -0.6277 -0.0000 -0.6326
25 N :g500 -0.0001 0.0003 -0.0017 -0.0148 0.0056 0.0295 -0.0219
26 N :g500 -0.0001 0.0006 -0.0034 -0.0297 0.0111 0.0000 -0.0439
27 N :g500 -0.0002 0.0005 -0.0123 -0.0143 0.0255 0.0412 -0.0065
28 N :g500 -0.0001 0.0003 -0.0017 -0.0148 0.0056 -0.0295 -0.0219
29 N :g500 -0.0002 0.0005 -0.0123 -0.0143 0.0255 -0.0412 -0.0065
Orbital 8 9 10 11 12
1 N :s -0.1863 -0.0599 0.0000 -0.3407 -0.0376
2 N :s -1.3176 -0.1905 0.0000 -0.6097 -0.1951
3 N :s 2.3097 2.6217 -0.0000 7.6081 1.8165
4 N :s -19.9333 35.1637 0.0000 -20.0202 -1.3636
5 N :s -26.1979 -0.3146 0.0000 -24.4837 4.8347
6 N :pz 0.5902 0.9351 0.0000 -0.4012 -0.0682
7 N :pz -1.1500 4.6496 0.0000 0.3072 0.2329
8 N :pz 18.9668 -45.7449 -0.0000 7.0322 -4.2192
9 N :pz 6.8503 -1.9324 -0.0000 5.5204 -1.2035
10 N :dxx 0.0591 0.0301 -0.1100 0.1774 -0.0098
11 N :dyy 0.0591 0.0301 0.1100 0.1774 -0.0098
12 N :dzz 0.0766 -0.0509 -0.0000 0.1172 0.0859
13 N :dxx 0.2155 -0.1145 0.8066 0.5511 0.2655
14 N :dyy 0.2155 -0.1145 -0.8066 0.5511 0.2655
15 N :dzz -0.4642 2.6470 0.0000 0.7886 0.0335
16 N :dxx 1.7733 1.8535 -0.6361 3.0391 -0.3027
17 N :dyy 1.7733 1.8535 0.6361 3.0391 -0.3027
18 N :dzz -2.0145 7.0629 0.0000 0.8153 0.5044
19 N :fxxz -0.0241 0.0996 -0.0214 0.0062 -0.0059
20 N :fyyz -0.0241 0.0996 0.0214 0.0062 -0.0059
21 N :fzzz 0.0169 -0.0802 -0.0000 -0.0019 0.0363
22 N :fxxz -0.8106 2.8110 0.4908 0.1169 1.1044
23 N :fyyz -0.8106 2.8110 -0.4908 0.1169 1.1044
24 N :fzzz -0.4824 1.9420 0.0000 0.2321 0.1517
25 N :g500 0.0272 0.0110 -0.0514 0.0720 -0.0047
26 N :g500 0.0544 0.0220 -0.0000 0.1439 -0.0095
27 N :g500 0.0515 -0.0365 -0.0997 0.0940 0.0074
28 N :g500 0.0272 0.0110 0.0514 0.0720 -0.0047
29 N :g500 0.0515 -0.0365 0.0997 0.0940 0.0074
30 N :g500 0.0049 0.0136 -0.0000 0.0247 0.0502
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.5188 0.5707 0.5597 0.5580 0.4689 0.0000 0.5887
2 N :px 0.2133 -0.8412 -0.0259 4.2571 -1.2781 0.0000 -3.6326
3 N :px -0.7824 3.2016 3.7728 -21.0944 0.2365 -0.0000 19.2788
4 N :px 1.1803 -2.6326 2.1455 0.4565 -1.7934 -0.0000 -0.5223
5 N :dxz 0.0000 0.0292 -0.0663 0.0016 0.0965 0.0000 -0.0397
6 N :dxz 0.0349 -0.0856 -0.0437 0.4880 -0.0998 -0.0000 -0.2433
7 N :dxz -0.1134 0.5633 -3.7308 3.6181 2.9626 0.0000 -2.9357
8 N :fxxx 0.0064 -0.0214 0.0054 0.0922 -0.0431 0.0173 -0.0998
9 N :fxyy 0.0064 -0.0214 0.0054 0.0922 -0.0431 -0.0518 -0.0998
10 N :fxzz 0.0035 -0.0157 0.0242 0.0199 -0.0726 0.0000 -0.0538
11 N :fxxx 0.0973 -0.3632 -0.0771 1.9338 -0.4520 -0.1874 -2.1444
12 N :fxyy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 0.5623 -2.1444
13 N :fxzz 0.1170 -0.4479 0.4739 1.3742 -1.6388 0.0000 -1.1800
14 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 0.0027 -0.0149
15 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 -0.0081 -0.0149
16 N :g500 -0.0038 0.0158 -0.0829 0.0726 0.1509 0.0000 -0.0917
Orbital 8 9 10
1 N :px -0.4704 1.9256 -0.0000
2 N :px -1.1315 0.4430 -0.0000
3 N :px -0.7383 -1.0471 0.0000
4 N :px -0.8738 0.1296 -0.0000
5 N :dxz 0.3515 -0.0716 -0.0000
6 N :dxz 0.6742 -1.0619 -0.0000
7 N :dxz 2.3175 -1.2805 -0.0000
8 N :fxxx -0.0339 -0.0055 0.0496
9 N :fxyy -0.0339 -0.0055 -0.1487
10 N :fxzz -0.0574 0.1831 0.0000
11 N :fxxx -0.2597 0.2345 -0.0878
12 N :fxyy -0.2597 0.2345 0.2633
13 N :fxzz -1.6477 1.1037 -0.0000
14 N :g500 0.1955 0.1322 0.1839
15 N :g500 0.1955 0.1322 -0.5517
16 N :g500 0.2748 -0.4067 -0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.5188 0.5707 0.5597 0.5580 0.4689 0.0000 0.5887
2 N :py 0.2133 -0.8412 -0.0259 4.2571 -1.2781 0.0000 -3.6326
3 N :py -0.7824 3.2016 3.7728 -21.0944 0.2365 -0.0000 19.2788
4 N :py 1.1803 -2.6326 2.1455 0.4565 -1.7934 0.0000 -0.5223
5 N :dyz 0.0000 0.0292 -0.0663 0.0016 0.0965 0.0000 -0.0397
6 N :dyz 0.0349 -0.0856 -0.0437 0.4880 -0.0998 0.0000 -0.2433
7 N :dyz -0.1134 0.5633 -3.7308 3.6181 2.9626 0.0000 -2.9357
8 N :fxxy 0.0064 -0.0214 0.0054 0.0922 -0.0431 -0.0518 -0.0998
9 N :fyyy 0.0064 -0.0214 0.0054 0.0922 -0.0431 0.0173 -0.0998
10 N :fyzz 0.0035 -0.0157 0.0242 0.0199 -0.0726 0.0000 -0.0538
11 N :fxxy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 0.5623 -2.1444
12 N :fyyy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 -0.1874 -2.1444
13 N :fyzz 0.1170 -0.4479 0.4739 1.3742 -1.6388 0.0000 -1.1800
14 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 -0.0081 -0.0149
15 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 0.0027 -0.0149
16 N :g500 -0.0038 0.0158 -0.0829 0.0726 0.1509 0.0000 -0.0917
Orbital 8 9 10
1 N :py -0.4704 1.9256 -0.0000
2 N :py -1.1315 0.4430 -0.0000
3 N :py -0.7383 -1.0471 0.0000
4 N :py -0.8738 0.1296 -0.0000
5 N :dyz 0.3515 -0.0716 -0.0000
6 N :dyz 0.6742 -1.0619 0.0000
7 N :dyz 2.3175 -1.2805 -0.0000
8 N :fxxy -0.0339 -0.0055 -0.1487
9 N :fyyy -0.0339 -0.0055 0.0496
10 N :fyzz -0.0574 0.1831 0.0000
11 N :fxxy -0.2597 0.2345 0.2633
12 N :fyyy -0.2597 0.2345 -0.0878
13 N :fyzz -1.6477 1.1037 -0.0000
14 N :g500 0.1955 0.1322 -0.5517
15 N :g500 0.1955 0.1322 0.1839
16 N :g500 0.2748 -0.4067 -0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1487 -0.2199 0.0490 0.0000 -0.8740 0.6779 -0.6780
2 N :dxy -0.6694 1.6132 -1.0157 -0.0000 2.9512 0.2084 4.3586
3 N :dxy 1.3289 -1.2722 -0.4829 0.0000 -0.9297 -0.0356 -0.4266
4 N :fxyz 0.0113 -0.0429 -0.0697 -0.0000 -0.3126 -0.3611 0.8703
5 N :fxyz -0.1509 0.9816 1.4393 -0.0000 1.1995 0.5344 0.4216
6 N :g500 0.0590 -0.1027 0.0107 0.2151 -0.2724 -0.1104 -0.4719
7 N :g500 0.0590 -0.1027 0.0107 -0.2151 -0.2724 -0.1104 -0.4719
8 N :g500 0.0824 -0.1994 -0.0470 0.0000 -0.9909 -0.1743 -1.1659
Orbital 8
1 N :dxy -3.8025
2 N :dxy 19.1309
3 N :dxy -1.0657
4 N :fxyz -0.0868
5 N :fxyz -0.9222
6 N :g500 -2.0169
7 N :g500 -2.0169
8 N :g500 -1.6044
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Fri Jan 24 18:37:12 2020
Host name : nazare051.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6287
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.6190
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.3046385073859028
Iter. 1: Coupled cluster CC2 energy : -109.3045050460078329
Iter. 2: Coupled cluster CC2 energy : -109.3078489301655480
Iter. 3: Coupled cluster CC2 energy : -109.3083027605964475
Iter. 4: Coupled cluster CC2 energy : -109.3082495448997236
Iter. 5: Coupled cluster CC2 energy : -109.3082471710889791
Iter. 6: Coupled cluster CC2 energy : -109.3082487939236955
Iter. 7: Coupled cluster CC2 energy : -109.3082487518979775
Iter. 8: Coupled cluster CC2 energy : -109.3082487122201201
Iter. 9: Coupled cluster CC2 energy : -109.3082487142213353
CC2 energy converged to within 0.10D-07 is -109.308248714221
Final 2-norm of the CC vector function: 4.16337612D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361523253
Total MP2 energy: -109.3046385074
Total CC2 energy: -109.3082487142
+--------------------------------------------+
! 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: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6064266431 16.5017083802
2 0.6842074132 18.6182307990
3 0.7135918153 19.4178210547
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.701822071133691
@@ 1 2 -108.624041301053339
@@ 1 3 -108.594656898939149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0939 %
Double Excitation Contribution : 4.9061 %
||T1||/||T2|| : 4.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.956505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.052214 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.082979 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.052119 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.082978 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.052119 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.044418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195032
Printed all double excitations greater than 0.044300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1513 %
Double Excitation Contribution : 3.8487 %
||T1||/||T2|| : 4.9983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.598900 |
| 2 2 | 1 1 | 55 | | 0.255954 |
| 3 3 | 1 1 | 70 | | 0.255950 |
| 5 5 | 1 1 | 85 | | 0.668511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.041827 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.046038 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.044684 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.047168 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.047169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196114
Printed all double excitations greater than 0.039236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5482 %
Double Excitation Contribution : 6.4518 %
||T1||/||T2|| : 3.8078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.704080 |
| 5 5 | 1 1 | 85 | | 0.653363 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.084848 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.084846 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | -0.074764 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | -0.074763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193441
Printed all double excitations greater than 0.050801
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5611506526 15.2696860087
2 0.6566335931 17.8679089881
3 0.7055907956 19.2001022346
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.747098061580715
@@ 1 2 -108.651615121080638
@@ 1 3 -108.602657918601906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7024 %
Double Excitation Contribution (+/-): 0.4384 % / 0.8592 %
||T1||/||T2|| : 8.7216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.954061 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.025838 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.025838 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.036293 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.023570 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.036293 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.023570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6978 %
Double Excitation Contribution (+/-): 0.3728 % / 0.9294 %
||T1||/||T2|| : 8.7058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.673653 |
| 5 5 | 1 1 | 85 | | 0.703033 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.025850 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.025849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9471 %
Double Excitation Contribution (+/-): 0.6890 % / 1.3639 %
||T1||/||T2|| : 6.9073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.630878 |
| 2 2 | 1 1 | 55 | | -0.364602 |
| 3 3 | 1 1 | 70 | | -0.364543 |
| 5 5 | 1 1 | 85 | | 0.514388 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.037817 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.037817 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.031549 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.031549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028656
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5558306473 15.1249212991
2 0.6352923573 17.2871844190
3 0.6895523306 18.7636734007
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.752418066931170
@@ 2 2 -108.672956356961819
@@ 2 3 -108.618696383627366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6588 %
Double Excitation Contribution : 5.3412 %
||T1||/||T2|| : 4.2098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.943621 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.087529 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.053782 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.111163 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.058178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3662 %
Double Excitation Contribution : 4.6338 %
||T1||/||T2|| : 4.5366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.965602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.067240 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.078404 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.049587 |
| 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.043672 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.077616 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.049718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8269 %
Double Excitation Contribution : 3.1731 %
||T1||/||T2|| : 5.5240
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 | 31 | | 0.966343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.066669 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050603 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.037244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035627
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4606613156 12.5352320493
2 0.6232519296 16.9595477154
3 0.6801339442 18.5073860703
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.847587398626118
@@ 2 2 -108.684996784640376
@@ 2 3 -108.628114770004487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8362 %
Double Excitation Contribution (+/-): 0.3001 % / 0.8637 %
||T1||/||T2|| : 9.2153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.942965 |
| 6 5 | 2 1 | 67 | | 0.297262 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.027741 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.038790 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.024372 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.022080 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.027726 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.021757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5458 %
Double Excitation Contribution (+/-): 0.4494 % / 1.0048 %
||T1||/||T2|| : 8.2321
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 | 31 | | 0.274687 |
| 2 1 | 1 2 | 16 | | 0.943119 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.030418 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.026478 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037643 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9249 %
Double Excitation Contribution (+/-): 0.3045 % / 0.7706 %
||T1||/||T2|| : 9.5924
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 | 31 | | 0.932493 |
| 2 1 | 1 2 | 16 | | -0.281041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.023172 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020737
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5558306473 15.1249212991
2 0.6352923573 17.2871844190
3 0.6895523306 18.7636734007
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.752418066931170
@@ 3 2 -108.672956356961549
@@ 3 3 -108.618696383627395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6588 %
Double Excitation Contribution : 5.3412 %
||T1||/||T2|| : 4.2098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.943621 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.111163 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.058178 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.087529 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.053782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3662 %
Double Excitation Contribution : 4.6338 %
||T1||/||T2|| : 4.5366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.965602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.067240 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.077616 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.049718 |
| 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.043672 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.078404 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.049587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8269 %
Double Excitation Contribution : 3.1731 %
||T1||/||T2|| : 5.5240
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 | 39 | | 0.966343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050603 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.066669 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.037244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035627
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4606613156 12.5352320493
2 0.6232519296 16.9595477154
3 0.6801339442 18.5073860703
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.847587398626118
@@ 3 2 -108.684996784640134
@@ 3 3 -108.628114770004501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8362 %
Double Excitation Contribution (+/-): 0.3001 % / 0.8637 %
||T1||/||T2|| : 9.2153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.942965 |
| 7 5 | 2 1 | 67 | | 0.297262 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.027726 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.021757 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.022080 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.038790 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.024372 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.027741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5458 %
Double Excitation Contribution (+/-): 0.4494 % / 1.0048 %
||T1||/||T2|| : 8.2321
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 | 39 | | 0.274687 |
| 3 1 | 1 2 | 16 | | 0.943119 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.030418 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.026478 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038007 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9249 %
Double Excitation Contribution (+/-): 0.3045 % / 0.7706 %
||T1||/||T2|| : 9.5924
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 | 39 | | 0.932493 |
| 3 1 | 1 2 | 16 | | -0.281041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024090 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.023172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020737
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7349885221 20.0000550641
2 0.7396737682 20.1275470960
3 0.9817597525 26.7150418271
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.573260192145469
@@ 4 2 -108.568574946042290
@@ 4 3 -108.326488961722745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9942 %
Double Excitation Contribution : 3.0058 %
||T1||/||T2|| : 5.6806
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 | 32 | | 0.693058 |
| 3 2 | 1 1 | 17 | | 0.693058 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043108 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040986 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040986 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.034674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1170 %
Double Excitation Contribution : 2.8830 %
||T1||/||T2|| : 5.8040
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 | 32 | | -0.693621 |
| 3 2 | 1 1 | 17 | | 0.693621 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.038256 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.038256 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.038256 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.038256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197096
Printed all double excitations greater than 0.033959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5650 %
Double Excitation Contribution : 4.4350 %
||T1||/||T2|| : 4.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.975907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.048510 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.074174 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | 0.047439 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.074174 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | 0.047439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042119
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7271779470 19.7875185048
2 0.7404477052 20.1486069946
3 0.9718602908 26.4456637718
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.581070767222869
@@ 4 2 -108.567801008984574
@@ 4 3 -108.336388423406689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1123 %
Double Excitation Contribution (+/-): 0.2349 % / 0.6528 %
||T1||/||T2|| : 10.5665
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 | 32 | | 0.699342 |
| 3 2 | 1 1 | 17 | | 0.699342 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006122 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004360 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004688 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006586 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005312 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004505 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004879 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008771 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.005664 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008971 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.004701 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004688 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006586 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004505 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005312 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006122 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004360 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004247 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007141 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008554 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007141 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004247 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006977 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.009240 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004879 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.008771 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008971 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.005664 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.004701 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006977 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.009240 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005254 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006926 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004708 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017625 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006005 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009205 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016556 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.004259 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.004057 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011031 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009723 |
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.003812 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.010261 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.014910 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008965 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009748 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008196 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009365 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.009859 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.012907 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004791 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005648 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005856 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.008904 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004580 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004618 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | -0.005254 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006926 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004708 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016556 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.004057 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009723 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.004259 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010261 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.014910 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.008965 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.009748 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017625 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006005 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009205 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008196 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009365 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.009859 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.012907 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004791 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005648 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005856 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.008904 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004580 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004618 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011031 |
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.003812 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.003918 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008676 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.004557 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.003918 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008676 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.004557 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006837 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.009527 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005170 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.004072 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.007751 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004379 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.007751 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004379 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006837 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.009527 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005170 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.004072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.003769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0281 %
Double Excitation Contribution (+/-): 0.2454 % / 0.7265 %
||T1||/||T2|| : 10.0943
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 | 32 | | -0.700474 |
| 3 2 | 1 1 | 17 | | 0.700474 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020409 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.020409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6414 %
Double Excitation Contribution (+/-): 0.3855 % / 0.9731 %
||T1||/||T2|| : 8.5209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.988740 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.026673 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.026673 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.036855 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.023734 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.036855 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.023734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023312
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5176613765 14.0862826059
2 0.6020642790 16.3830024145
3 0.6403940056 17.4260073313
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.790587337748633
@@ 5 2 -108.706184435237645
@@ 5 3 -108.667854708652172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7927 %
Double Excitation Contribution : 2.2073 %
||T1||/||T2|| : 6.6561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.670793 |
| 7 3 | 1 1 | 73 | | 0.670793 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.032039 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.032039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.197780
Printed all double excitations greater than 0.029714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6970 %
Double Excitation Contribution : 4.3030 %
||T1||/||T2|| : 4.7159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.265312 |
| 5 1 | 1 2 | 29 | | 0.868623 |
| 6 2 | 1 1 | 57 | | -0.238646 |
| 7 3 | 1 1 | 73 | | -0.238646 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.056220 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.059176 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.061518 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.046555 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.061518 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.046555 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.046813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195650
Printed all double excitations greater than 0.041487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8569 %
Double Excitation Contribution : 5.1431 %
||T1||/||T2|| : 4.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.699114 |
| 5 1 | 1 2 | 29 | | -0.380474 |
| 6 2 | 1 1 | 57 | | -0.379532 |
| 7 3 | 1 1 | 73 | | -0.379532 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.054641 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | -0.051273 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.066155 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.066155 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.051273 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.054641 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.072013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194789
Printed all double excitations greater than 0.045357
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4266373994 11.6093941930
2 0.4661728068 12.6852073535
3 0.5852329615 15.9249989670
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.881611314837514
@@ 5 2 -108.842075907442833
@@ 5 3 -108.723015752748111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5104 %
Double Excitation Contribution (+/-): 0.1505 % / 0.3391 %
||T1||/||T2|| : 14.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.651640 |
| 6 2 | 2 1 | 58 | | 0.253030 |
| 7 3 | 1 1 | 73 | | 0.651640 |
| 7 3 | 2 1 | 74 | | 0.253030 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010288 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007282 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008362 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006544 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003575 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.002984 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004274 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003225 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003493 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005813 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.003947 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.002972 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004387 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003342 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.002992 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003035 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003034 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003225 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003493 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.003947 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.002972 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004387 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003342 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.002992 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003035 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005813 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008362 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007771 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006544 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.005124 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.002945 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.002984 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005022 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | -0.002913 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003381 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003091 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003080 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005316 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010288 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007282 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.003034 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003575 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004274 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003209 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003042 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003209 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003042 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003039 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003249 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003341 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.002845 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005649 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.002928 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005649 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.002928 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006925 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.004954 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.006925 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004954 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.002845 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004125 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003806 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003475 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.002957 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004339 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005453 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.002975 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006796 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.002856 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003148 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.002899 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003107 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004697 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.006796 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.002856 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.004697 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006010 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003482 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003013 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003039 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003249 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003341 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.006925 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004954 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.002845 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.002928 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005649 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.002928 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.002845 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.006925 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004954 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004125 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003806 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005649 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.006796 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.002856 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.004697 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006010 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003482 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004339 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005453 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.002975 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006796 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.002856 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003148 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.002899 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003107 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004697 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003475 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.002957 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003013 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003225 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003225 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007771 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005316 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.005124 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.002945 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005022 |
| 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | 0.002913 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003381 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003091 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.002799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4825 %
Double Excitation Contribution (+/-): 0.1292 % / 0.3884 %
||T1||/||T2|| : 13.8644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.662497 |
| 6 2 | 2 1 | 58 | | 0.231963 |
| 7 3 | 1 1 | 73 | | -0.662497 |
| 7 3 | 2 1 | 74 | | -0.231963 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010731 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007553 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.003784 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.009499 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006242 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003632 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004331 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006148 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003387 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005774 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003385 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003629 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003939 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003525 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003259 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003769 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003323 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003577 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003377 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004827 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003486 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004825 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003425 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003299 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003435 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003309 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003323 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003577 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003486 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004825 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003425 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003299 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003435 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003377 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004827 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007597 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.003784 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003025 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.009499 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006860 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006148 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003662 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003387 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005774 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003385 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003939 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003525 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003259 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003769 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006242 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010731 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007553 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003309 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003632 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004331 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003629 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003125 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003343 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003398 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005348 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.002902 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006930 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005070 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004136 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003739 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004286 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003990 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003251 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.003790 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003307 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004666 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005970 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003225 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006468 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | -0.003048 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003300 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003310 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004583 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.002953 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.002979 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003125 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003343 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003398 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004136 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003739 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005348 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.002902 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006930 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005070 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004286 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003990 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.002953 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003307 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | 0.003048 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004666 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005970 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003225 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.006468 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003300 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.003310 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004583 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003251 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.003790 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.002979 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003721 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003405 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003088 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003254 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.003756 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003275 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003581 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003721 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003405 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003088 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003254 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007597 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003025 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006860 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.003756 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003662 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003275 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7657 %
Double Excitation Contribution (+/-): 0.3804 % / 0.8539 %
||T1||/||T2|| : 8.9453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.306436 |
| 5 1 | 1 2 | 29 | | 0.918328 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.034201 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.034201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022220
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4349956720 11.8368343592
2 0.7135003810 19.4153330008
3 0.7268548527 19.7787266616
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.873253042265944
@@ 6 2 -108.594748333240148
@@ 6 3 -108.581393861526450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7748 %
Double Excitation Contribution : 4.2252 %
||T1||/||T2|| : 4.7610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.941456 |
| 6 1 | 2 2 | 18 | | 0.248916 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.092628 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.072563 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.050816 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.046355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.041111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9283 %
Double Excitation Contribution : 5.0717 %
||T1||/||T2|| : 4.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.959566 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.053298 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.085403 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.053255 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.086500 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058475 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.054611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194862
Printed all double excitations greater than 0.045041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4791 %
Double Excitation Contribution : 3.5209 %
||T1||/||T2|| : 5.2347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.969693 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054778 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.055470 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.043023 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.045713 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037528
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3840154242 10.4495912494
2 0.7022515584 19.1092369681
3 0.7249861069 19.7278755024
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.924233290059746
@@ 6 2 -108.605997155804815
@@ 6 3 -108.583262607295296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9681 %
Double Excitation Contribution (+/-): 0.2924 % / 0.7395 %
||T1||/||T2|| : 9.7933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.946143 |
| 6 1 | 2 2 | 18 | | 0.294999 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024534 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034719 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.022282 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6025 %
Double Excitation Contribution (+/-): 0.3994 % / 0.9981 %
||T1||/||T2|| : 8.3997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.835527 |
| 5 2 | 1 1 | 33 | | -0.474434 |
| 6 1 | 2 2 | 18 | | -0.201426 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.029794 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.036428 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.025350 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.035707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6338 %
Double Excitation Contribution (+/-): 0.3920 % / 0.9743 %
||T1||/||T2|| : 8.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.482004 |
| 5 2 | 1 1 | 33 | | 0.860025 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.024208 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.029217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023377
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4349956720 11.8368343592
2 0.7135003810 19.4153330008
3 0.7268548527 19.7787266616
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.873253042265944
@@ 7 2 -108.594748333239892
@@ 7 3 -108.581393861526493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7748 %
Double Excitation Contribution : 4.2252 %
||T1||/||T2|| : 4.7610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.941456 |
| 7 1 | 2 2 | 18 | | 0.248916 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.072563 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.092628 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.046355 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.050816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.041111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9283 %
Double Excitation Contribution : 5.0717 %
||T1||/||T2|| : 4.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.959566 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.053255 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058475 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.086500 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.053298 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.085403 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.054611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194862
Printed all double excitations greater than 0.045041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4791 %
Double Excitation Contribution : 3.5209 %
||T1||/||T2|| : 5.2347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.969693 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.043023 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.045713 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054778 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061350 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.055470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037528
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3840154242 10.4495912494
2 0.7022515584 19.1092369681
3 0.7249861069 19.7278755025
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.924233290059760
@@ 7 2 -108.605997155804630
@@ 7 3 -108.583262607295239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9681 %
Double Excitation Contribution (+/-): 0.2924 % / 0.7395 %
||T1||/||T2|| : 9.7933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.946143 |
| 7 1 | 2 2 | 18 | | 0.294999 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024432 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034719 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024534 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.022282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6025 %
Double Excitation Contribution (+/-): 0.3994 % / 0.9981 %
||T1||/||T2|| : 8.3997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.835527 |
| 5 3 | 1 1 | 41 | | -0.474434 |
| 7 1 | 2 2 | 18 | | -0.201426 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.025350 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.035707 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.029794 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.036428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6338 %
Double Excitation Contribution (+/-): 0.3920 % / 0.9743 %
||T1||/||T2|| : 8.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.482004 |
| 5 3 | 1 1 | 41 | | 0.860025 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.024208 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.029217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023377
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5017208567 13.6525189989
2 0.5176613286 14.0862813030
3 0.9181207655 24.9833369016
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.806527857481228
@@ 8 2 -108.790587385627745
@@ 8 3 -108.390127948705896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1085 %
Double Excitation Contribution : 1.8915 %
||T1||/||T2|| : 7.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.666401 |
| 6 3 | 2 1 | 34 | | 0.210617 |
| 7 2 | 1 1 | 17 | | -0.666399 |
| 7 2 | 2 1 | 18 | | -0.210616 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006932 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006231 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006700 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007359 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.010704 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007935 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007610 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.006618 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008124 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007157 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006597 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.015131 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008220 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.007610 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008656 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.007339 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007067 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006365 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007229 |
| 1 3 5 2 | 21 11 1 1 | 109 27 | 3099 | 0.005550 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007359 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.010704 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007935 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007610 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.006618 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.007339 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008124 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007157 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006596 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007067 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006365 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007229 |
| 6 2 2 3 | 12 4 1 1 | 68 35 | 3978 | -0.005550 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006932 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006230 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006699 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.015131 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008220 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.007610 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008656 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006418 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006849 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.005810 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007021 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.014753 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.010410 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006015 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012069 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.006016 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.014753 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010410 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008959 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008449 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.005662 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012069 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006573 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006573 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.006147 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.006147 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.014272 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.005854 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.014272 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.005854 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009525 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009525 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006215 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006418 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006848 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.005810 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007020 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.012069 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.006015 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012069 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006016 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014753 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010409 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.014753 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.010409 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008960 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008449 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.005662 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.014272 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.005854 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006573 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.006147 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006573 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.014272 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.005854 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.006147 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009525 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009525 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006215 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006932 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006230 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.006497 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007610 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007636 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.012685 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.007291 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.006782 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.005737 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.009105 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.005809 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.005702 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.010317 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.006699 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007031 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.007440 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.007610 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.005598 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007973 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.009136 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.007339 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010269 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006034 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007866 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.005685 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.017373 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.011718 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.007328 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006932 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006231 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.006782 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.007610 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.005598 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.017374 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.011717 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.006497 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.005809 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.007326 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.005737 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.010317 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.006699 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007031 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.007440 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.007610 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007636 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007973 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.009135 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.007339 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010268 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006034 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007865 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.005685 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.012685 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.007290 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.009104 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.005702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.005501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7927 %
Double Excitation Contribution : 2.2073 %
||T1||/||T2|| : 6.6561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.670791 |
| 7 2 | 1 1 | 17 | | 0.670796 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032037 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.197780
Printed all double excitations greater than 0.029714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4163 %
Double Excitation Contribution : 3.5837 %
||T1||/||T2|| : 5.1869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.660410 |
| 7 2 | 2 1 | 18 | | 0.667172 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.026002 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.007600 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010157 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.030730 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009032 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008832 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025760 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010263 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008694 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.031001 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.009103 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.010918 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | 6323 | 0.007986 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.012275 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014160 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.012688 |
| 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | 0.010312 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | -0.011494 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.013520 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.017655 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007725 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.014765 |
| 8 3 3 1 | 5 2 1 1 | 65 2 | 6358 | 0.016359 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | -0.017656 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007763 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.011287 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | 9030 | -0.007842 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012818 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.014367 |
| 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.010418 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | -0.011499 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.013320 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.017658 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007759 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.011048 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | 13073 | 0.008091 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.014954 |
| 5 2 3 1 | 25 2 1 1 | 65 2 | 13081 | 0.016410 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.012402 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007686 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | 0.011172 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | 16401 | -0.007760 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.017477 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015530 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.037168 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.017169 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.011609 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.024684 |
| 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | -0.009037 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.010669 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.030084 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019787 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.017154 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.026250 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.010525 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.015924 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.019317 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.017972 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.013571 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.019736 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | 0.014835 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.034639 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.007679 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.029327 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | -0.011891 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.017007 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.034274 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.007596 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.015369 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.010543 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.029025 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011771 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.011489 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.029768 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.019580 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.016976 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.025978 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010418 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.015757 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.019117 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.017787 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.013431 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.019532 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | 0.014684 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.036831 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.024415 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.008946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.196384
Printed all double excitations greater than 0.007572
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4661725698 12.6852009049
2 0.5014113540 13.6440969999
3 0.9066118323 24.6701628989
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.842076144425050
@@ 8 2 -108.806837360258100
@@ 8 3 -108.401636881889075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4825 %
Double Excitation Contribution (+/-): 0.1292 % / 0.3884 %
||T1||/||T2|| : 13.8644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.662503 |
| 6 3 | 2 1 | 34 | | 0.231963 |
| 7 2 | 1 1 | 17 | | 0.662493 |
| 7 2 | 2 1 | 18 | | 0.231959 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003324 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003183 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004938 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003941 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003009 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.003349 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003576 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003744 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.003119 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.003765 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006013 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.004493 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003692 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003120 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.003052 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003183 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004939 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003941 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003009 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.003349 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003662 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003576 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003743 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | -0.003119 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003121 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.003052 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003324 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007595 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.003765 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003025 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006013 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006861 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.004493 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003692 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003126 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003343 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003398 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006931 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005070 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.002902 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004137 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003739 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004287 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003991 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005348 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003249 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.003790 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003307 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.002953 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003048 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004666 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005970 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003225 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003275 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003300 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003311 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006469 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004583 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.002980 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003125 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003343 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003398 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005348 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.002902 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004137 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003739 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006931 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005070 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004286 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003991 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006468 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003307 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003048 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004666 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005970 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003225 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.002953 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003275 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003300 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003311 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004583 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003249 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.003790 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.002980 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003721 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003406 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003578 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003088 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.003543 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003058 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005831 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003480 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.003130 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.004203 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.003485 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.004823 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003254 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003425 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003300 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003436 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003757 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.003630 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004332 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003581 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003378 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004827 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003630 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008677 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004566 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003721 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003406 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003578 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003088 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006861 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.003130 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003757 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008677 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004566 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.003543 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003484 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.004823 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003253 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003425 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003300 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003436 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003058 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.003629 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004331 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003582 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003377 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004827 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003629 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007595 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005830 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003025 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003480 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.004202 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3137 %
Double Excitation Contribution (+/-): 0.1612 % / 0.5251 %
||T1||/||T2|| : 12.0294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.670398 |
| 6 3 | 2 1 | 34 | | 0.212133 |
| 7 2 | 1 1 | 17 | | -0.670391 |
| 7 2 | 2 1 | 18 | | -0.212130 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003934 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | -0.003487 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | -0.003369 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006487 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003604 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | 0.003674 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004512 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003674 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004320 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.003386 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004245 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006507 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.004530 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004017 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | -0.003486 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | -0.003691 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003614 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006487 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003604 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003674 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | 0.003486 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | 0.003691 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004511 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.004372 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003674 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004320 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | 0.003386 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003614 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.003933 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | 0.003486 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.003369 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007723 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.004245 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003944 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006507 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007546 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004530 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | 0.004017 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003444 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003531 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004361 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.003902 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006141 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004361 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003902 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.015710 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006198 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.009012 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.011658 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.003719 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006219 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.003719 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.004983 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003394 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.003800 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005437 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004783 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006110 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.003486 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003433 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003356 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003737 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.005437 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | -0.003445 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.003531 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.006140 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004361 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003902 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.015710 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.006198 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004361 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003902 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.011659 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006219 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.004983 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003737 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005437 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004783 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006110 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003486 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003433 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003357 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.005437 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003394 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.003800 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.003933 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003486 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003791 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.003799 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.005835 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004789 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005531 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003602 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003392 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003320 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003676 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005186 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003369 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.003537 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.003516 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.003738 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.003500 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004005 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004592 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003691 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003688 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005164 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003955 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.009272 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004770 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003933 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003487 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003792 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007546 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003500 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009271 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004770 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.003799 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003602 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003676 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.005185 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003369 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003537 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003516 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003738 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004005 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004592 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003691 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003688 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005164 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003954 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007723 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005835 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003944 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004789 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005531 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.004372 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003392 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | -0.003320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8304 %
Double Excitation Contribution (+/-): 0.3166 % / 0.8530 %
||T1||/||T2|| : 9.1922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.229684 |
| 6 3 | 2 1 | 34 | | 0.658599 |
| 7 2 | 1 1 | 17 | | -0.229671 |
| 7 2 | 2 1 | 18 | | 0.658560 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.009777 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.007285 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012243 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006627 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.009779 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.017548 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.007285 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | 0.008848 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006627 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012241 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004532 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (+) 3909 | -0.004379 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006100 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.005057 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.005630 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.010264 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005607 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009815 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005543 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005752 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005543 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.009308 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004530 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006739 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | -0.009850 |
| 6 4 1 2 | 1 4 1 1 | 1 34 | (+) 8950 | 0.004798 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005753 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.006307 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004729 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005606 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.010265 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009814 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005752 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006098 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.005057 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.009307 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.005629 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.005915 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.005778 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005755 |
| 5 1 3 2 | 28 11 1 1 | 68 41 | (+) 16321 | 0.004798 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.006307 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004729 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004531 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006739 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | -0.009851 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007336 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016660 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.008146 |
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005278 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | 0.006685 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.013320 |
| 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | 0.004471 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.006255 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.009121 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.015180 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007136 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010377 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.007164 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.008909 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.013451 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005310 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.008367 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.010379 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009999 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | 0.007339 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | -0.009082 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | 0.007055 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.006972 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.010114 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007548 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.015627 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.015500 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005873 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004532 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.008147 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (+) 23299 | 0.004380 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.015629 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007336 |
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005279 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | -0.008850 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.006256 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.015501 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005874 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | 0.006686 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.009121 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.015179 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007138 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010379 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.007164 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.008908 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.013453 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005311 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.008366 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.010381 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.010001 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | 0.007339 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | -0.009082 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | 0.007056 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.006973 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.010115 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007548 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016663 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.017549 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.013321 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | 0.004471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.004326
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3082487142213353
Iter. 1: Coupled cluster CCSD energy : -109.3003899558718643
Iter. 2: Coupled cluster CCSD energy : -109.3069456740263661
Iter. 3: Coupled cluster CCSD energy : -109.3076656262896762
Iter. 4: Coupled cluster CCSD energy : -109.3078460318416916
Iter. 5: Coupled cluster CCSD energy : -109.3078698137609024
Iter. 6: Coupled cluster CCSD energy : -109.3078756629121102
Iter. 7: Coupled cluster CCSD energy : -109.3078765937962658
Iter. 8: Coupled cluster CCSD energy : -109.3078766826599661
Iter. 9: Coupled cluster CCSD energy : -109.3078766629344472
Iter. 10: Coupled cluster CCSD energy : -109.3078766670516586
CCSD energy converged to within 0.10D-07 is -109.307876667052
Final 2-norm of the CC vector function: 3.41235331D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361523253
Total RSTAR energy: -109.3082487142
Total CCSD energy: -109.3078766671
+--------------------------------------------+
! 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: 29805
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 0.6108277899 16.6214696781
2 0.6812419331 18.5375359810
3 0.7263364790 19.7646209967
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.697048877115620
@@ 1 2 -108.626634733969567
@@ 1 3 -108.581540188018337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4167 %
Double Excitation Contribution : 5.5833 %
||T1||/||T2|| : 4.1122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.951628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.057352 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.080237 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.053079 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.080237 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.053079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.194337
Printed all double excitations greater than 0.047258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6609 %
Double Excitation Contribution : 5.3391 %
||T1||/||T2|| : 4.2107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.603561 |
| 2 2 | 1 1 | 55 | | 0.269511 |
| 3 3 | 1 1 | 70 | | 0.269509 |
| 5 5 | 1 1 | 85 | | 0.646757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.047387 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.051436 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.047651 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.049769 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.049769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194588
Printed all double excitations greater than 0.046213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9526 %
Double Excitation Contribution : 7.0474 %
||T1||/||T2|| : 3.6317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.685735 |
| 5 5 | 1 1 | 85 | | 0.662428 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.083099 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.083099 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | -0.068640 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | -0.068640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192824
Printed all double excitations greater than 0.053094
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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 0.5623973338 15.3036099296
2 0.6566100806 17.8672691781
3 0.7065983762 19.2275198965
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.745479333219990
@@ 1 2 -108.651266586495737
@@ 1 3 -108.601278290865423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6539 %
Double Excitation Contribution (+/-): 0.3428 % / 1.0033 %
||T1||/||T2|| : 8.5608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.943854 |
| 5 5 | 1 1 | 85 | | -0.229342 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.036447 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024484 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.036447 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5001 %
Double Excitation Contribution (+/-): 0.2578 % / 1.2421 %
||T1||/||T2|| : 8.1037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.703148 |
| 5 5 | 1 1 | 85 | | 0.667375 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.025581 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.025581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8564 %
Double Excitation Contribution (+/-): 0.3244 % / 0.8192 %
||T1||/||T2|| : 9.2976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.223652 |
| 2 2 | 1 1 | 55 | | -0.659132 |
| 3 3 | 1 1 | 70 | | -0.659109 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.026509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021388
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.5478186848 14.9069047095
2 0.6380938780 17.3634176751
3 0.6831712193 18.5900345308
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.760057982250089
@@ 2 2 -108.669782789093702
@@ 2 3 -108.624705447707896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2922 %
Double Excitation Contribution : 8.7078 %
||T1||/||T2|| : 3.2379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.923703 |
| 6 5 | 2 1 | 67 | | 0.200948 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.099825 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.060706 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.164815 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.075178 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.064519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6337 %
Double Excitation Contribution : 5.3663 %
||T1||/||T2|| : 4.1994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.960416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.074642 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.077636 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.051009 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.075998 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.051171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194560
Printed all double excitations greater than 0.046331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0422 %
Double Excitation Contribution : 3.9578 %
||T1||/||T2|| : 4.9261
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 | 31 | | 0.962657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062551 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045571 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.043349 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.044215 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196002
Printed all double excitations greater than 0.039788
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.4567052619 12.4275823529
2 0.6247949716 17.0015360234
3 0.6727523316 18.3065221734
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.851171405129051
@@ 2 2 -108.683081695498998
@@ 2 3 -108.635124335447387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5183 %
Double Excitation Contribution (+/-): 0.2254 % / 1.2562 %
||T1||/||T2|| : 8.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.939368 |
| 6 5 | 2 1 | 67 | | 0.302589 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.025343 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.050248 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.029074 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.026184 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4759 %
Double Excitation Contribution (+/-): 0.3219 % / 1.2022 %
||T1||/||T2|| : 8.0382
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 | 31 | | 0.288124 |
| 2 1 | 1 2 | 16 | | 0.936338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.025465 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037263 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7000 %
Double Excitation Contribution (+/-): 0.2643 % / 1.0357 %
||T1||/||T2|| : 8.7134
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 | 31 | | 0.926526 |
| 2 1 | 1 2 | 16 | | -0.295495 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.025321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022804
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.5478186848 14.9069047095
2 0.6380938780 17.3634176751
3 0.6831712193 18.5900345308
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.760057982250103
@@ 3 2 -108.669782789093574
@@ 3 3 -108.624705447707910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2922 %
Double Excitation Contribution : 8.7078 %
||T1||/||T2|| : 3.2379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.923703 |
| 7 5 | 2 1 | 67 | | 0.200948 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.164815 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.075178 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.060706 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.099825 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.064519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6337 %
Double Excitation Contribution : 5.3663 %
||T1||/||T2|| : 4.1994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.960416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.074642 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.075998 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.051171 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.077636 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.051009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194560
Printed all double excitations greater than 0.046331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0422 %
Double Excitation Contribution : 3.9578 %
||T1||/||T2|| : 4.9261
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 | 39 | | 0.962657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045571 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062551 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.043349 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.044215 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196002
Printed all double excitations greater than 0.039788
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.4567052619 12.4275823529
2 0.6247949716 17.0015360234
3 0.6727523316 18.3065221734
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.851171405129051
@@ 3 2 -108.683081695498885
@@ 3 3 -108.635124335447401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5183 %
Double Excitation Contribution (+/-): 0.2254 % / 1.2562 %
||T1||/||T2|| : 8.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.939368 |
| 7 5 | 2 1 | 67 | | 0.302589 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028313 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.026184 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.050248 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.029074 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.025343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4759 %
Double Excitation Contribution (+/-): 0.3219 % / 1.2022 %
||T1||/||T2|| : 8.0382
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 | 39 | | 0.288124 |
| 3 1 | 1 2 | 16 | | 0.936338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.025465 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038417 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7000 %
Double Excitation Contribution (+/-): 0.2643 % / 1.0357 %
||T1||/||T2|| : 8.7134
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 | 39 | | 0.926526 |
| 3 1 | 1 2 | 16 | | -0.295495 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.025321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022804
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
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 0.7265495415 19.7704187222
2 0.7311922321 19.8967527589
3 0.9397084170 25.5707667808
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.581327125521454
@@ 4 2 -108.576684434957272
@@ 4 3 -108.368168250033250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9743 %
Double Excitation Contribution : 4.0257 %
||T1||/||T2|| : 4.8827
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 | 32 | | 0.689111 |
| 3 2 | 1 1 | 17 | | 0.689111 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040924 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1407 %
Double Excitation Contribution : 3.8593 %
||T1||/||T2|| : 4.9911
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 | 32 | | -0.689840 |
| 3 2 | 1 1 | 17 | | 0.689840 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | 0.008733 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010109 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010109 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | -0.008733 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013469 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.011575 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.010699 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.010922 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.013469 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011575 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | 0.010922 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.021814 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.015219 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.030028 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.016986 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | -0.013469 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | -0.010922 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011575 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | 0.010699 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.013469 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.010922 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.011575 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.014414 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | -0.014414 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | -0.014414 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | 0.014414 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | 0.025438 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.009702 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | -0.021814 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | -0.030028 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.015219 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.016986 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.025438 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.009702 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | -0.008580 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.008495 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.036031 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.013181 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.016212 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | 8412 | -0.008233 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.036031 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.008771 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.018611 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | -0.008790 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.032774 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.019166 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | -0.008790 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.020474 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.028615 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.011383 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.020697 |
| 2 1 3 1 | 13 8 1 2 | 44 35 | 8441 | 0.008080 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.010524 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | 0.008790 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | 0.008580 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | -0.008495 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.036031 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.008771 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.018611 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.032774 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.019166 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | -0.008790 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.036031 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.013181 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.016212 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | 10107 | 0.008233 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.020474 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.028615 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.011383 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.020697 |
| 8 2 5 2 | 4 12 1 1 | 50 66 | 10121 | 0.008080 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.010524 |
| 3 5 2 5 | 7 13 1 1 | 23 97 | 11768 | -0.008080 |
| 2 5 3 5 | 7 13 1 1 | 38 97 | 11783 | 0.008080 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.010636 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.008669 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | -0.012090 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009307 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | -0.030988 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.018047 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.010636 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.008669 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | -0.008336 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.008834 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.012090 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009307 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.030988 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.018047 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | 0.008336 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.008834 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010664 |
| 3 2 5 5 | 5 1 1 1 | 73 69 | 18326 | 0.008244 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010664 |
| 3 2 5 5 | 1 5 1 1 | 69 73 | 18654 | -0.008244 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.008141 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.023125 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.014182 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.009505 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.008798 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | 21427 | -0.007933 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.008026 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.010162 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.021104 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.014182 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.008881 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.008798 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.010162 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.021104 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | -0.014182 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | -0.008881 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | 23267 | 0.007933 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.008141 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.023125 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | -0.014182 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.009505 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.008026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.007858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6244 %
Double Excitation Contribution : 67.3756 %
||T1||/||T2|| : 0.6959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.568950 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.364979 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.634605 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.202679 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.202679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.114236
Printed all double excitations greater than 0.164165
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
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 0.7190066766 19.5651669259
2 0.7317914112 19.9130572507
3 0.9690671849 26.3696594940
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.588869990473441
@@ 4 2 -108.576085255887733
@@ 4 3 -108.338809482136782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8832 %
Double Excitation Contribution (+/-): 0.2250 % / 0.8918 %
||T1||/||T2|| : 9.4095
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 | 32 | | 0.698342 |
| 3 2 | 1 1 | 17 | | 0.698342 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004375 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004828 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004828 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004375 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005760 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005028 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004251 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006792 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005799 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005431 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004676 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010434 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007448 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.014027 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.008104 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004251 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006792 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005431 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005799 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005760 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005028 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007426 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007610 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007426 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008788 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013029 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.004593 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.004228 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004676 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010434 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014027 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007448 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.008104 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.008788 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013029 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004228 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.004593 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004521 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006305 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004351 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016621 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006951 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008268 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004385 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015791 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.004343 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.009193 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009233 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.011188 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.017076 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008508 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009670 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004489 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008337 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010457 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.010359 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.014666 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004732 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005963 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006051 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010471 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004558 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005336 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004521 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006305 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004351 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015791 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.004343 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009233 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.011188 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.017076 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.008508 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.009670 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004489 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016621 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006951 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.008268 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004385 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008337 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010457 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.010359 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.014666 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004732 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005963 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006051 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010471 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004558 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005336 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.009193 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005934 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004405 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006045 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004613 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015187 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.008849 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005934 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004405 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004632 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006045 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004613 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.015187 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.008849 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004632 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005189 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005189 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.004995 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006505 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.004407 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.012842 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007305 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005234 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005063 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004868 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.004403 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008312 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004697 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005063 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.008312 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004697 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004868 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.004995 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.004407 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006505 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.012842 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007305 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005234 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | -0.004403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.004227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7706 %
Double Excitation Contribution (+/-): 0.2370 % / 0.9925 %
||T1||/||T2|| : 8.9632
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 | 32 | | -0.699281 |
| 3 2 | 1 1 | 17 | | 0.699281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005969 |
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004443 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005049 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005049 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | -0.004443 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005971 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005177 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005971 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005177 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005140 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011079 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007724 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.014798 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.008749 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005971 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005177 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005971 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.005177 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.007838 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.004803 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.004803 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005701 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006127 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005701 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009791 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.013319 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.004710 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005140 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.011079 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.014798 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007724 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008749 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.009791 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013319 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.004710 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004851 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006426 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.018984 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007063 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008439 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.017230 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010437 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009246 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.004468 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.011121 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.017326 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008266 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009535 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004468 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008279 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010434 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.010232 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.014710 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004691 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005979 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005979 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010530 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004541 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005376 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.004468 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | -0.004851 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006426 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.017230 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009246 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.011121 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.017326 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008266 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009535 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.004468 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.018984 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007063 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008439 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.008279 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.010434 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.010232 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.014710 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004691 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.005979 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.005979 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.010530 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004541 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005376 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010437 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005820 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004480 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | -0.005869 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004532 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.015259 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009206 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.005820 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | -0.004480 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004697 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005869 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004532 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.015259 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.009206 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004697 |
| 3 2 5 5 | 1 1 1 1 | 69 69 | (-) 18322 | 0.004672 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005188 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005188 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.006556 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007611 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.007764 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.014586 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.009261 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006040 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004513 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005183 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008005 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.005095 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.004513 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.008005 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | 0.005095 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.006556 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.007764 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007611 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.014586 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.009261 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.006040 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.004435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution (+/-): 0.2834 % / 1.3457 %
||T1||/||T2|| : 7.7707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.986541 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.040842 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.026154 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.040842 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.026154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5073593340 13.8059497703
2 0.6034024944 16.4194171095
3 0.6444133486 17.5353792200
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.800517333038442
@@ 5 2 -108.704474172609721
@@ 5 3 -108.663463318406656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5704 %
Double Excitation Contribution : 3.4296 %
||T1||/||T2|| : 5.3064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.665303 |
| 7 3 | 1 1 | 73 | | 0.665303 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.056067 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.056067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0485 %
Double Excitation Contribution : 4.9515 %
||T1||/||T2|| : 4.3813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.371305 |
| 5 1 | 1 2 | 29 | | 0.791984 |
| 6 2 | 1 1 | 57 | | -0.286348 |
| 7 3 | 1 1 | 73 | | -0.286348 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.054355 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064214 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.048238 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.048238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194986
Printed all double excitations greater than 0.044504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7829 %
Double Excitation Contribution : 6.2171 %
||T1||/||T2|| : 3.8839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.626965 |
| 5 1 | 1 2 | 29 | | -0.507583 |
| 6 2 | 1 1 | 57 | | -0.350522 |
| 7 3 | 1 1 | 73 | | -0.350522 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.059217 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | -0.050421 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.062700 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.062700 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.050421 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.059217 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.061186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193683
Printed all double excitations greater than 0.049868
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4153490007 11.3022212400
2 0.4576292894 12.4527264191
3 0.5864095579 15.9570157843
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.892527666326586
@@ 5 2 -108.850247377671337
@@ 5 3 -108.721467109157217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4090 %
Double Excitation Contribution (+/-): 0.1484 % / 0.4426 %
||T1||/||T2|| : 12.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.650240 |
| 6 2 | 2 1 | 58 | | 0.255989 |
| 7 3 | 1 1 | 73 | | 0.650240 |
| 7 3 | 2 1 | 74 | | 0.255989 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009877 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006250 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007226 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005308 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004027 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004750 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003325 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003169 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006683 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.003127 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004269 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003811 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003132 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003325 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003169 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004269 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003811 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006683 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003132 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.003127 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007226 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008143 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.005308 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.004494 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003333 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005005 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003244 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003104 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005507 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009877 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006250 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004027 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004750 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003427 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003367 |
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003187 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003427 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003367 |
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003187 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003611 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003771 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003777 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007902 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003790 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007902 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003790 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003292 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008020 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005709 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008020 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005709 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003777 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004741 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004822 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003539 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003277 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003292 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005698 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003985 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003842 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007776 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004481 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008595 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003964 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003587 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003114 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004091 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005738 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003180 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008595 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003964 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005738 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003180 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005895 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003451 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003917 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003192 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003611 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003771 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008020 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005709 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003777 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003790 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003277 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007902 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003790 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003292 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003777 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008020 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005709 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004741 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004822 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003539 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007902 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003292 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008595 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003964 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003180 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005738 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005895 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003451 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003842 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007776 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004481 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008595 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003964 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003587 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003114 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004091 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005738 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003180 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005698 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003985 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003917 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003192 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003325 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003325 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008143 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005507 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.004494 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003333 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005005 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003244 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.003075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3708 %
Double Excitation Contribution (+/-): 0.1119 % / 0.5173 %
||T1||/||T2|| : 12.5670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.661047 |
| 6 2 | 2 1 | 58 | | 0.234826 |
| 7 3 | 1 1 | 73 | | -0.661047 |
| 7 3 | 2 1 | 74 | | -0.234826 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010117 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006246 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010426 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006986 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003482 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004863 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006443 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004063 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006416 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003632 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003980 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004243 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003832 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003502 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003970 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003211 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003440 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003551 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005718 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005171 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004101 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003295 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003248 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003211 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003440 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005171 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004101 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003295 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003551 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005718 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003248 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005299 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010426 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005250 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006443 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004063 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006416 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003632 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004243 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003832 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003502 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003970 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006986 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010117 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006246 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003482 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004863 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003980 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003750 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003861 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003752 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007844 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003814 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008187 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005996 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004278 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004191 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004724 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005048 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003784 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003694 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003369 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003335 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006526 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004385 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003815 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004263 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008123 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004563 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008423 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003867 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | -0.003566 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003585 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004247 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005686 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003900 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003750 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003861 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004278 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004191 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003694 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003369 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007844 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003814 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003335 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003752 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008187 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005996 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004724 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005048 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003784 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003815 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | 0.003566 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004263 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008123 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004563 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008423 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003867 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003585 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004247 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005686 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006526 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004385 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003900 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003780 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004475 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003954 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005163 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003547 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005225 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003410 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005315 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003822 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003780 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004475 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003954 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005163 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005299 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003547 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005250 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005225 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003410 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005315 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7228 %
Double Excitation Contribution (+/-): 0.2549 % / 1.0223 %
||T1||/||T2|| : 8.7917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.375939 |
| 5 1 | 1 2 | 29 | | 0.888379 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.022852 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031379 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022603
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4334064640 11.7935898112
2 0.7144992831 19.4425145114
3 0.7221854884 19.6516667965
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.874470203042677
@@ 6 2 -108.593377383908162
@@ 6 3 -108.585691178621346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4856 %
Double Excitation Contribution : 5.5144 %
||T1||/||T2|| : 4.1394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.933405 |
| 6 1 | 2 2 | 18 | | 0.253854 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.118281 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.075232 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.058806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5588 %
Double Excitation Contribution : 6.4412 %
||T1||/||T2|| : 3.8112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.946145 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.057287 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.086553 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.057413 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.090081 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.059338 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.051503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193452
Printed all double excitations greater than 0.050759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7476 %
Double Excitation Contribution : 4.2524 %
||T1||/||T2|| : 4.7451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.967540 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.043592 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046475 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.059435 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.042908 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.044775 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.044119 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.042732 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.053266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195701
Printed all double excitations greater than 0.041243
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3818635051 10.3910345530
2 0.7006845432 19.0665963160
3 0.7201954715 19.5975156819
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.926013161951644
@@ 6 2 -108.607192123815665
@@ 6 3 -108.587681195528958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8116 %
Double Excitation Contribution (+/-): 0.2317 % / 0.9567 %
||T1||/||T2|| : 9.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.943006 |
| 6 1 | 2 2 | 18 | | 0.301390 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.023899 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.041420 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.025068 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.022722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4175 %
Double Excitation Contribution (+/-): 0.2502 % / 1.3323 %
||T1||/||T2|| : 7.8862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.809663 |
| 5 2 | 1 1 | 33 | | -0.499871 |
| 6 1 | 2 2 | 18 | | -0.230289 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.038247 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.036487 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.028423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3828 %
Double Excitation Contribution (+/-): 0.2842 % / 1.3330 %
||T1||/||T2|| : 7.7997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.500487 |
| 5 2 | 1 1 | 33 | | 0.846132 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.025735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025434
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4334064640 11.7935898112
2 0.7144992831 19.4425145114
3 0.7221854884 19.6516667965
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.874470203042691
@@ 7 2 -108.593377383908035
@@ 7 3 -108.585691178621346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4856 %
Double Excitation Contribution : 5.5144 %
||T1||/||T2|| : 4.1394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.933405 |
| 7 1 | 2 2 | 18 | | 0.253854 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.075232 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.118281 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.058806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5588 %
Double Excitation Contribution : 6.4412 %
||T1||/||T2|| : 3.8112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.946145 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.057413 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.090081 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.057287 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.086553 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.051503 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.059338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193452
Printed all double excitations greater than 0.050759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7476 %
Double Excitation Contribution : 4.2524 %
||T1||/||T2|| : 4.7451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.967540 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.043592 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.044775 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.044119 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.042732 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.042908 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046475 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.053266 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.059435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195701
Printed all double excitations greater than 0.041243
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3818635051 10.3910345530
2 0.7006845432 19.0665963160
3 0.7201954715 19.5975156819
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.926013161951644
@@ 7 2 -108.607192123815608
@@ 7 3 -108.587681195528916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8116 %
Double Excitation Contribution (+/-): 0.2317 % / 0.9567 %
||T1||/||T2|| : 9.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.943006 |
| 7 1 | 2 2 | 18 | | 0.301390 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.022722 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.041420 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.023899 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.025068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4175 %
Double Excitation Contribution (+/-): 0.2502 % / 1.3323 %
||T1||/||T2|| : 7.8862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.809663 |
| 5 3 | 1 1 | 41 | | -0.499871 |
| 7 1 | 2 2 | 18 | | -0.230289 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.036487 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.038247 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.028423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3828 %
Double Excitation Contribution (+/-): 0.2842 % / 1.3330 %
||T1||/||T2|| : 7.7997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.500487 |
| 5 3 | 1 1 | 41 | | 0.846132 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.025735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025434
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4946641574 13.4604964417
2 0.5073593734 13.8059508433
3 0.9103373130 24.7715383850
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.813212509657646
@@ 8 2 -108.800517293609531
@@ 8 3 -108.397539354042209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5421 %
Double Excitation Contribution : 2.4579 %
||T1||/||T2|| : 6.2996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.663546 |
| 6 3 | 2 1 | 34 | | 0.212739 |
| 7 2 | 1 1 | 17 | | -0.663546 |
| 7 2 | 2 1 | 18 | | -0.212739 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008834 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007940 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010570 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.010041 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009592 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.008187 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010268 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008503 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007761 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006480 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.015853 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008550 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010268 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009161 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010695 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007713 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009407 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007944 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.010041 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009592 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.008187 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010268 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010695 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007713 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008502 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007761 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006480 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009407 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007944 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008835 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007940 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010570 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.015853 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008550 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010268 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009161 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007691 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007680 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016296 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011882 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007021 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007577 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016115 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.007577 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.006590 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007047 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016296 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011882 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007021 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009056 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010309 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007623 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016115 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.006590 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.007565 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007565 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.007054 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.007054 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.017629 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.008015 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.017629 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.008015 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011587 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011587 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008491 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006495 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007691 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007680 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007021 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016115 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.007577 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016115 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007577 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.006590 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007047 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016296 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011882 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016296 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011882 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009056 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010309 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007021 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007623 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.006590 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.017629 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.008015 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007565 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.007054 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.007565 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.017629 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.008015 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.007054 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011587 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011587 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008491 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006495 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008835 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007940 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010268 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010538 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.007647 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009273 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.007430 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010543 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.007613 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006493 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.011232 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010570 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.008438 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.007252 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010268 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007517 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.008009 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010230 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010695 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.011525 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006690 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008083 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006339 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007713 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.014865 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.015533 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.006847 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008834 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007940 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010268 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007517 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.014865 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.015533 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.007613 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.006847 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.007430 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.011232 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010570 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.008438 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.007252 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010268 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010538 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.008009 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010230 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010695 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.011525 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006690 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008083 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006339 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007713 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.007647 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009273 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010543 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.006271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5704 %
Double Excitation Contribution : 3.4296 %
||T1||/||T2|| : 5.3064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.665301 |
| 7 2 | 1 1 | 17 | | 0.665302 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.056066 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.056067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7888 %
Double Excitation Contribution : 5.2112 %
||T1||/||T2|| : 4.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.652812 |
| 7 2 | 2 1 | 18 | | 0.659426 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.048820 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.048436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.194719
Printed all double excitations greater than 0.045656
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4576291895 12.4527236999
2 0.4898705911 13.3300568683
3 0.8983718811 24.4459424193
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.850247477596938
@@ 8 2 -108.818006075925609
@@ 8 3 -108.409504785978342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3708 %
Double Excitation Contribution (+/-): 0.1119 % / 0.5173 %
||T1||/||T2|| : 12.5669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.661044 |
| 6 3 | 2 1 | 34 | | 0.234830 |
| 7 2 | 1 1 | 17 | | 0.661045 |
| 7 2 | 2 1 | 18 | | 0.234830 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003211 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004749 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003557 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004398 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003595 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004176 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004972 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.005878 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.004861 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003620 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003204 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004749 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003557 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004398 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003595 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004176 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003204 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003211 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005299 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004972 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.005878 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.005251 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.004861 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003620 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003750 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003862 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008185 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005996 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003751 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003814 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003690 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003370 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004278 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004191 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004726 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005048 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003783 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007847 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.003338 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006526 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004384 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003815 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003565 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004262 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008124 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004564 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003411 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003585 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004247 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008424 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003868 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005685 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003898 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003750 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003862 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007847 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003814 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.003338 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004278 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004191 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008185 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005996 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004726 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005048 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003751 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003783 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003690 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003370 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008424 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003868 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003815 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003565 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004262 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008124 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004564 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003411 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003585 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004247 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005685 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006526 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004384 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003898 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003780 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004474 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003440 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003953 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004084 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003693 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004297 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.004914 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003546 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003219 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.005173 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005168 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004102 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003296 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005224 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003560 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.003483 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004864 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005315 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003549 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005718 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003248 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003978 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003822 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008690 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005925 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003780 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004474 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003440 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003953 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.005251 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005224 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003560 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008690 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005925 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003546 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.005173 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005168 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004102 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003296 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004084 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.003483 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004864 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005315 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003549 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005718 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003248 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003978 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003822 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005299 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003693 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004297 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.004914 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9954 %
Double Excitation Contribution (+/-): 0.1386 % / 0.8660 %
||T1||/||T2|| : 9.9268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.667782 |
| 6 3 | 2 1 | 34 | | 0.216315 |
| 7 2 | 1 1 | 17 | | -0.667782 |
| 7 2 | 2 1 | 18 | | -0.216315 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028362 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4044 %
Double Excitation Contribution (+/-): 0.2605 % / 1.3350 %
||T1||/||T2|| : 7.8532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.234414 |
| 6 3 | 2 1 | 34 | | 0.654707 |
| 7 2 | 1 1 | 17 | | -0.234410 |
| 7 2 | 2 1 | 18 | | 0.654694 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.026116 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.026117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025263
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3078766670516586
Iter. 1: Coupled cluster CC3 energy : -109.3242340318059718
Iter. 2: Coupled cluster CC3 energy : -109.3235695490112676
Iter. 3: Coupled cluster CC3 energy : -109.3239844181214977
Iter. 4: Coupled cluster CC3 energy : -109.3239980694606004
Iter. 5: Coupled cluster CC3 energy : -109.3239992266887697
Iter. 6: Coupled cluster CC3 energy : -109.3240000263535592
Iter. 7: Coupled cluster CC3 energy : -109.3240005660603629
Iter. 8: Coupled cluster CC3 energy : -109.3240006032503970
Iter. 9: Coupled cluster CC3 energy : -109.3240006168237954
Iter. 10: Coupled cluster CC3 energy : -109.3240006210580759
CC3 energy converged to within 0.10D-07 is -109.324000621058
Final 2-norm of the CC vector function: 1.26345314D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361523253
Total RSTAR energy: -109.3078766671
Total CC3 energy: -109.3240006211
+--------------------------------------------+
! 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: 29805
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= 0.726336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6066523813 16.5078510287
2 0.6776870064 18.4408015064
3 0.7228122853 19.6687228057
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.717348239783647
@@ 1 2 -108.646313614615366
@@ 1 3 -108.601188335805176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6399 %
Double Excitation Contribution : 7.3601 %
||T1||/||T2|| : 3.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.942865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071338 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.095121 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.059340 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.095121 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.059340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.192499
Printed all double excitations greater than 0.054259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2589 %
Double Excitation Contribution : 6.7411 %
||T1||/||T2|| : 3.7195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.600111 |
| 2 2 | 1 1 | 55 | | 0.277018 |
| 3 3 | 1 1 | 70 | | 0.277017 |
| 5 5 | 1 1 | 85 | | 0.634388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.055103 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.058624 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.053880 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.060152 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.060152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193141
Printed all double excitations greater than 0.051927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0300 %
Double Excitation Contribution : 9.9700 %
||T1||/||T2|| : 3.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.671648 |
| 5 5 | 1 1 | 85 | | 0.656192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.063227 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.106498 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.106499 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | -0.081332 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | -0.081332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063150
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= 0.722812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606649 16.507770
2 0.677689 18.440849
3 0.722816 19.668837
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 -108.601184127147292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6400 %
Double Excitation Contribution : 7.3600 %
||T1||/||T2|| : 3.5478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.942865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071336 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.095118 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.059340 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.095118 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.059340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.192499
Printed all double excitations greater than 0.054259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2592 %
Double Excitation Contribution : 6.7408 %
||T1||/||T2|| : 3.7195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.600131 |
| 2 2 | 1 1 | 55 | | 0.277022 |
| 3 3 | 1 1 | 70 | | 0.277021 |
| 5 5 | 1 1 | 85 | | 0.634363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.055110 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.058620 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.053881 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.060141 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.060141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193142
Printed all double excitations greater than 0.051926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0340 %
Double Excitation Contribution : 9.9660 %
||T1||/||T2|| : 3.0057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.671660 |
| 5 5 | 1 1 | 85 | | 0.656208 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.063208 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.106469 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.106470 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | -0.081315 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | -0.081314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.189772
Printed all double excitations greater than 0.063138
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= 0.677689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606692 16.508923
2 0.677745 18.442386
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.646255389194707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6753 %
Double Excitation Contribution : 7.3247 %
||T1||/||T2|| : 3.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.943061 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071001 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.094825 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.059247 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.094825 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.059247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192536
Printed all double excitations greater than 0.054128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2860 %
Double Excitation Contribution : 6.7140 %
||T1||/||T2|| : 3.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.600210 |
| 2 2 | 1 1 | 55 | | 0.276900 |
| 3 3 | 1 1 | 70 | | 0.276899 |
| 5 5 | 1 1 | 85 | | 0.634565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.054943 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.058462 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.053757 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.059930 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.059930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193169
Printed all double excitations greater than 0.051823
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606751 16.510542
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.717249350629942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7259 %
Double Excitation Contribution : 7.2741 %
||T1||/||T2|| : 3.5704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.943350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070541 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.094408 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.059107 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.094408 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.059107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192589
Printed all double excitations greater than 0.053941
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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= 0.706598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5590312699 15.2120146702
2 0.6541989544 17.8016590978
3 0.7006146809 19.0646952663
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.764969351173804
@@ 1 2 -108.669801666663318
@@ 1 3 -108.623385940114588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2741 %
Double Excitation Contribution (+/-): 0.4463 % / 1.2795 %
||T1||/||T2|| : 7.5460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.941842 |
| 5 5 | 1 1 | 85 | | -0.231303 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042409 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027091 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042409 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0499 %
Double Excitation Contribution (+/-): 0.3313 % / 1.6188 %
||T1||/||T2|| : 7.0909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.703447 |
| 5 5 | 1 1 | 85 | | 0.664554 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.028586 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.031038 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.031038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5676 %
Double Excitation Contribution (+/-): 0.4144 % / 1.0180 %
||T1||/||T2|| : 8.2953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.669621 |
| 3 3 | 1 1 | 70 | | -0.669612 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023937
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= 0.700615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559022 15.211775
2 0.654188 17.801355
3 0.700629 19.065079
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.623371835909069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2741 %
Double Excitation Contribution (+/-): 0.4464 % / 1.2795 %
||T1||/||T2|| : 7.5459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.941855 |
| 5 5 | 1 1 | 85 | | -0.231252 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042410 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027091 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042410 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0500 %
Double Excitation Contribution (+/-): 0.3313 % / 1.6187 %
||T1||/||T2|| : 7.0910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.703446 |
| 5 5 | 1 1 | 85 | | 0.664571 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.028584 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.031035 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.031035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5682 %
Double Excitation Contribution (+/-): 0.4143 % / 1.0175 %
||T1||/||T2|| : 8.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.669618 |
| 3 3 | 1 1 | 70 | | -0.669608 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023932
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= 0.654188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559070 15.213063
2 0.654229 17.802465
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.669772041025979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2811 %
Double Excitation Contribution (+/-): 0.4443 % / 1.2747 %
||T1||/||T2|| : 7.5614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.941927 |
| 5 5 | 1 1 | 85 | | -0.231144 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042300 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027057 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042300 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0591 %
Double Excitation Contribution (+/-): 0.3296 % / 1.6113 %
||T1||/||T2|| : 7.1079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.703416 |
| 5 5 | 1 1 | 85 | | 0.664666 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.028452 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.030932 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.030932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027863
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559145 15.215120
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.764855221280669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2937 %
Double Excitation Contribution (+/-): 0.4407 % / 1.2656 %
||T1||/||T2|| : 7.5899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.942043 |
| 5 5 | 1 1 | 85 | | -0.230944 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042096 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.026989 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042096 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.026989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026125
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.683171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5437596223 14.7964519998
2 0.6348966920 17.2764178208
3 0.6750543495 18.3691632669
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.780240998774630
@@ 2 2 -108.689103929013967
@@ 2 3 -108.648946271556881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8153 %
Double Excitation Contribution : 12.1847 %
||T1||/||T2|| : 2.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.905041 |
| 6 5 | 2 1 | 67 | | 0.199340 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124710 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.074651 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.204542 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088426 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.083748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.187420
Printed all double excitations greater than 0.069813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0469 %
Double Excitation Contribution : 6.9531 %
||T1||/||T2|| : 3.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.953305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.090322 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091344 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056951 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.088802 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192922
Printed all double excitations greater than 0.052737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9758 %
Double Excitation Contribution : 5.0242 %
||T1||/||T2|| : 4.3478
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 | 31 | | 0.957916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.073501 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.055155 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.050340 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.052808 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194911
Printed all double excitations greater than 0.044830
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= 0.675054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543777 14.796922
2 0.634903 17.276594
3 0.675082 18.369910
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.648918829180630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8227 %
Double Excitation Contribution : 12.1773 %
||T1||/||T2|| : 2.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.905082 |
| 6 5 | 2 1 | 67 | | 0.199336 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124657 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.074637 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.204472 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088406 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.083724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.187428
Printed all double excitations greater than 0.069792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0516 %
Double Excitation Contribution : 6.9484 %
||T1||/||T2|| : 3.6595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.953326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.090271 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091309 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056939 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.088768 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192927
Printed all double excitations greater than 0.052719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9788 %
Double Excitation Contribution : 5.0212 %
||T1||/||T2|| : 4.3492
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 | 31 | | 0.957930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.073467 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.055126 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.050318 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.052789 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194914
Printed all double excitations greater than 0.044816
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= 0.634903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543848 14.798869
2 0.634928 17.277258
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.689073058387592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8748 %
Double Excitation Contribution : 12.1252 %
||T1||/||T2|| : 2.6921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.905374 |
| 6 5 | 2 1 | 67 | | 0.199326 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124267 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.074473 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.203895 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088267 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.083473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.187483
Printed all double excitations greater than 0.069643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0775 %
Double Excitation Contribution : 6.9225 %
||T1||/||T2|| : 3.6668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.953464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.089984 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091094 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056869 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.088570 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192953
Printed all double excitations greater than 0.052621
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544012 14.803321
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544012 14.803315
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.779988799198236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9834 %
Double Excitation Contribution : 12.0166 %
||T1||/||T2|| : 2.7059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.905986 |
| 6 5 | 2 1 | 67 | | 0.199278 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.123496 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.074124 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.202700 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.087961 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.082920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187599
Printed all double excitations greater than 0.069330
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.672752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4557829505 12.4024849819
2 0.6221466639 16.9294719061
3 0.6658400956 18.1184306632
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.868217670577295
@@ 2 2 -108.701853957167643
@@ 2 3 -108.658160525478806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0529 %
Double Excitation Contribution (+/-): 0.2863 % / 1.6608 %
||T1||/||T2|| : 7.0964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.936843 |
| 6 5 | 2 1 | 67 | | 0.303037 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030822 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062544 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.034329 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030966 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.032956 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.030326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0378 %
Double Excitation Contribution (+/-): 0.4161 % / 1.5461 %
||T1||/||T2|| : 7.0684
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 | 31 | | 0.311242 |
| 2 1 | 1 2 | 16 | | 0.926350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.031009 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.043244 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.044490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3145 %
Double Excitation Contribution (+/-): 0.3436 % / 1.3420 %
||T1||/||T2|| : 7.6373
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 | 31 | | 0.922135 |
| 2 1 | 1 2 | 16 | | -0.304183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026792 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025966
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= 0.665840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455789 12.402639
2 0.622133 16.929101
3 0.665859 18.118952
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.658141348695850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0537 %
Double Excitation Contribution (+/-): 0.2861 % / 1.6602 %
||T1||/||T2|| : 7.0978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.936849 |
| 6 5 | 2 1 | 67 | | 0.303033 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030803 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062524 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.034325 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030958 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.032945 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.030325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0378 %
Double Excitation Contribution (+/-): 0.4161 % / 1.5461 %
||T1||/||T2|| : 7.0684
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 | 31 | | 0.311180 |
| 2 1 | 1 2 | 16 | | 0.926372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.031009 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.043244 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.044489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3153 %
Double Excitation Contribution (+/-): 0.3434 % / 1.3413 %
||T1||/||T2|| : 7.6393
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 | 31 | | 0.922157 |
| 2 1 | 1 2 | 16 | | -0.304141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026782 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025959
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= 0.622133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455834 12.403867
2 0.622175 16.930235
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.701825923174297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0605 %
Double Excitation Contribution (+/-): 0.2852 % / 1.6543 %
||T1||/||T2|| : 7.1106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.936898 |
| 6 5 | 2 1 | 67 | | 0.302992 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030709 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062351 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.034268 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030870 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.032865 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.030251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0462 %
Double Excitation Contribution (+/-): 0.4143 % / 1.5395 %
||T1||/||T2|| : 7.0840
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 | 31 | | 0.311050 |
| 2 1 | 1 2 | 16 | | 0.926468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.030879 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.043130 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.044373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027955
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456009 12.408646
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456010 12.408650
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.867991098192107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0851 %
Double Excitation Contribution (+/-): 0.2823 % / 1.6326 %
||T1||/||T2|| : 7.1570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.937078 |
| 6 5 | 2 1 | 67 | | 0.302814 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030431 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.061709 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.034045 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030582 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.032598 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.029907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198076
Printed all double excitations greater than 0.027676
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.683171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5437596223 14.7964519998
2 0.6348966920 17.2764178209
3 0.6750543495 18.3691632669
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.780240998774630
@@ 3 2 -108.689103929013783
@@ 3 3 -108.648946271556881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8153 %
Double Excitation Contribution : 12.1847 %
||T1||/||T2|| : 2.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.905041 |
| 7 5 | 2 1 | 67 | | 0.199340 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.204542 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088426 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.074651 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124710 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.083748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.187420
Printed all double excitations greater than 0.069813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0469 %
Double Excitation Contribution : 6.9531 %
||T1||/||T2|| : 3.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.953305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.090322 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.088802 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056640 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091344 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192922
Printed all double excitations greater than 0.052737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9758 %
Double Excitation Contribution : 5.0242 %
||T1||/||T2|| : 4.3478
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 | 39 | | 0.957916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.055155 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.073501 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.050340 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.052808 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194911
Printed all double excitations greater than 0.044830
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= 0.675054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543777 14.796922
2 0.634903 17.276594
3 0.675082 18.369910
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.648918829180630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8227 %
Double Excitation Contribution : 12.1773 %
||T1||/||T2|| : 2.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.905082 |
| 7 5 | 2 1 | 67 | | 0.199336 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.204472 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088406 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.074637 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124657 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.083724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.187428
Printed all double excitations greater than 0.069792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0516 %
Double Excitation Contribution : 6.9484 %
||T1||/||T2|| : 3.6595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.953326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.090271 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.088768 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056628 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091309 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192927
Printed all double excitations greater than 0.052719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9788 %
Double Excitation Contribution : 5.0212 %
||T1||/||T2|| : 4.3492
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 | 39 | | 0.957930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.055126 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.073467 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.050318 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.052789 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194914
Printed all double excitations greater than 0.044816
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= 0.634903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543848 14.798869
2 0.634928 17.277258
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.689073058387422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8748 %
Double Excitation Contribution : 12.1252 %
||T1||/||T2|| : 2.6921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.905374 |
| 7 5 | 2 1 | 67 | | 0.199326 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.203895 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088267 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.074473 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124267 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.083473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.187483
Printed all double excitations greater than 0.069643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0775 %
Double Excitation Contribution : 6.9225 %
||T1||/||T2|| : 3.6668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.953464 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.089984 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.088570 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056565 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091094 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192953
Printed all double excitations greater than 0.052621
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544012 14.803321
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544012 14.803315
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.779988799198250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9834 %
Double Excitation Contribution : 12.0166 %
||T1||/||T2|| : 2.7059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.905986 |
| 7 5 | 2 1 | 67 | | 0.199278 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.202700 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.087961 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.074124 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.123496 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.082920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187599
Printed all double excitations greater than 0.069330
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.672752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4557829505 12.4024849819
2 0.6221466639 16.9294719061
3 0.6658400956 18.1184306632
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.868217670577295
@@ 3 2 -108.701853957167486
@@ 3 3 -108.658160525478777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0529 %
Double Excitation Contribution (+/-): 0.2863 % / 1.6608 %
||T1||/||T2|| : 7.0964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.936843 |
| 7 5 | 2 1 | 67 | | 0.303037 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.032956 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030966 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062544 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.034329 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030822 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.030326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0378 %
Double Excitation Contribution (+/-): 0.4161 % / 1.5461 %
||T1||/||T2|| : 7.0684
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 | 39 | | 0.311242 |
| 3 1 | 1 2 | 16 | | 0.926350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.031009 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.044490 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.043244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3145 %
Double Excitation Contribution (+/-): 0.3436 % / 1.3420 %
||T1||/||T2|| : 7.6373
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 | 39 | | 0.922135 |
| 3 1 | 1 2 | 16 | | -0.304183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026792 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025966
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= 0.665840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455789 12.402639
2 0.622133 16.929101
3 0.665859 18.118952
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.658141348695835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0537 %
Double Excitation Contribution (+/-): 0.2861 % / 1.6602 %
||T1||/||T2|| : 7.0978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.936849 |
| 7 5 | 2 1 | 67 | | 0.303033 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.032945 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030958 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062524 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.034325 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030803 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.030325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0378 %
Double Excitation Contribution (+/-): 0.4161 % / 1.5461 %
||T1||/||T2|| : 7.0684
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 | 39 | | 0.311180 |
| 3 1 | 1 2 | 16 | | 0.926372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.031009 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.044489 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.043244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3153 %
Double Excitation Contribution (+/-): 0.3434 % / 1.3413 %
||T1||/||T2|| : 7.6393
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 | 39 | | 0.922157 |
| 3 1 | 1 2 | 16 | | -0.304141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026782 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025959
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= 0.622133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455834 12.403867
2 0.622175 16.930235
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.701825923174141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0605 %
Double Excitation Contribution (+/-): 0.2852 % / 1.6543 %
||T1||/||T2|| : 7.1106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.936898 |
| 7 5 | 2 1 | 67 | | 0.302992 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.032865 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030870 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062351 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.034268 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030709 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.030251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0462 %
Double Excitation Contribution (+/-): 0.4143 % / 1.5395 %
||T1||/||T2|| : 7.0840
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 | 39 | | 0.311050 |
| 3 1 | 1 2 | 16 | | 0.926468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.030879 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.044373 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.043130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027955
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456009 12.408646
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456010 12.408650
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.867991098192107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0851 %
Double Excitation Contribution (+/-): 0.2823 % / 1.6326 %
||T1||/||T2|| : 7.1570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.937078 |
| 7 5 | 2 1 | 67 | | 0.302814 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.032598 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030582 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.061709 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.034045 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030431 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.029907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198076
Printed all double excitations greater than 0.027676
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
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= 0.939708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7186690159 19.5559787124
2 0.7231048854 19.6766848611
3 0.8399979115 22.8575059064
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.605331605123453
@@ 4 2 -108.600895735644571
@@ 4 3 -108.484002709521775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8597 %
Double Excitation Contribution : 5.1403 %
||T1||/||T2|| : 4.2958
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 | 32 | | 0.685187 |
| 3 2 | 1 1 | 17 | | 0.685187 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047633 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.046486 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.046486 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194792
Printed all double excitations greater than 0.045344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9698 %
Double Excitation Contribution : 5.0302 %
||T1||/||T2|| : 4.3451
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 | 32 | | -0.685694 |
| 3 2 | 1 1 | 17 | | 0.685694 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010399 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010399 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.014501 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.011849 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.012397 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.011738 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.014501 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011849 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | 0.011738 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.023700 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.016275 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.037042 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.020307 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | -0.014501 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | -0.011738 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011849 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | 0.012397 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.014501 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.011738 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.011849 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.015997 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | -0.015997 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | -0.015997 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | 0.015997 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | 0.031710 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.011781 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | -0.023700 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | -0.037042 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.016275 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.020307 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.031710 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.011781 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043303 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.013697 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.018325 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.043303 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.009097 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.021106 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | -0.009698 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.038989 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023382 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | -0.009698 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022208 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.033317 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.012516 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.022658 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.011253 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | 0.009698 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.043303 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.009097 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.021106 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.038989 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023382 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | -0.009698 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.043303 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.013697 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.018325 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022208 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.033317 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.012516 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.022658 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.011253 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.013125 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009826 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | -0.013008 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009960 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | -0.038877 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.021829 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.013125 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009826 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.009348 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.013008 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009960 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.038877 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.021829 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.009348 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010937 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010937 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.010674 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.009783 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.027276 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.015593 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.010451 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.011095 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.010674 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.012750 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.024310 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.015593 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.009571 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.011095 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.010674 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.012750 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.024310 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | -0.015593 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | -0.009571 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.010674 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.009783 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.027276 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | -0.015593 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.010451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.194905
Printed all double excitations greater than 0.008971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5951 %
Double Excitation Contribution : 96.4049 %
||T1||/||T2|| : 0.1931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.183791 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.401756 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.791619 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.248823 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.248823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.037922
Printed all double excitations greater than 0.196372
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= 0.839998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718993 19.564790
2 0.723437 19.685715
3 0.843045 22.940419
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= 0.843045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718985 19.564582
2 0.723429 19.685502
3 0.842954 22.937958
Converged root to diff. 0.000090 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.481046132121747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9033 %
Double Excitation Contribution : 5.0967 %
||T1||/||T2|| : 4.3151
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 | 32 | | 0.685342 |
| 3 2 | 1 1 | 17 | | 0.685342 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047359 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.046216 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.046216 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194837
Printed all double excitations greater than 0.045152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0166 %
Double Excitation Contribution : 4.9834 %
||T1||/||T2|| : 4.3665
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 | 32 | | -0.685861 |
| 3 2 | 1 1 | 17 | | 0.685861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010391 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010391 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.014476 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.011846 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.012336 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.011709 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.014476 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011846 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | 0.011709 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.023644 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.016248 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.036676 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.020163 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | -0.014476 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | -0.011709 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011846 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | 0.012336 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.014476 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.011709 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.011846 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.015950 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | -0.015950 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | -0.015950 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | 0.015950 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | 0.031457 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.011717 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | -0.023644 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | -0.036676 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.016248 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.020163 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.031457 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.011717 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043032 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.013683 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.018274 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.043032 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.009089 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.021050 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | -0.009664 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.038710 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023211 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | -0.009664 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022167 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.033117 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.012483 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.022601 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.011239 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | 0.009664 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.043032 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.009089 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.021050 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.038710 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023211 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | -0.009664 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.043032 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.013683 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.018274 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022167 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.033117 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.012483 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.022601 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.011239 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.013038 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009793 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | -0.012980 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009941 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | -0.038474 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.021665 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.013038 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009793 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.009335 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.012980 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009941 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.038474 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.021665 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.009335 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010930 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010930 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.010599 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.009754 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.027172 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.015571 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.010434 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.010999 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.010599 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.012691 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.024235 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.015571 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.009561 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.010999 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.010599 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.012691 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.024235 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | -0.015571 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | -0.009561 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.010599 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.009754 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.027172 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | -0.015571 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.010434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.194953
Printed all double excitations greater than 0.008929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7624 %
Double Excitation Contribution : 96.2376 %
||T1||/||T2|| : 0.1977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.188185 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.403957 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.789106 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.248883 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.248883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.038794
Printed all double excitations greater than 0.196201
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= 0.723429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719349 19.574485
2 0.723801 19.695631
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= 0.723801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719348 19.574462
2 0.723800 19.695607
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.600200350692347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9499 %
Double Excitation Contribution : 5.0501 %
||T1||/||T2|| : 4.3361
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 | 32 | | 0.685507 |
| 3 2 | 1 1 | 17 | | 0.685507 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047071 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045930 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045930 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0666 %
Double Excitation Contribution : 4.9334 %
||T1||/||T2|| : 4.3898
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 | 32 | | -0.686040 |
| 3 2 | 1 1 | 17 | | 0.686040 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010381 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010381 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.014447 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.011843 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.012270 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.011678 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.014447 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011843 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | 0.011678 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.023583 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.016220 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.036291 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.020007 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | -0.014447 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | -0.011678 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011843 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | 0.012270 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.014447 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.011678 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.011843 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.015900 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | -0.015900 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | -0.015900 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | 0.015900 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | 0.031186 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.011645 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | -0.023583 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | -0.036291 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.016220 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.020007 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.031186 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.011645 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042746 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.013666 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.018218 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.042746 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.009079 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020987 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | -0.009628 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.038416 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023030 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | -0.009628 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022119 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.032906 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.012445 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.022537 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.011222 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | 0.009628 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.042746 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.009079 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020987 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.038416 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023030 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | -0.009628 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.042746 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.013666 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.018218 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022119 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.032906 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.012445 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.022537 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.011222 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.012945 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009756 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | -0.012951 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009924 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | -0.038051 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.021488 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.012945 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009756 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.009321 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.012951 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009924 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.038051 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.021488 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.009321 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010922 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010922 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.010491 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.009714 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.027045 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.015545 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.010413 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.010904 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.010491 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.012616 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.024144 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.015545 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.009548 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.010904 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.010491 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.012616 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.024144 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | -0.015545 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | -0.009548 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.010491 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.009714 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.027045 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | -0.015545 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.010413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195004
Printed all double excitations greater than 0.008885
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.719348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719359 19.574743
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.604642026928346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9499 %
Double Excitation Contribution : 5.0501 %
||T1||/||T2|| : 4.3361
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 | 32 | | 0.685507 |
| 3 2 | 1 1 | 17 | | 0.685507 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047071 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045930 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045930 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044945
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
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= 0.969067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7114879573 19.3605721674
2 0.7238456676 19.6968425710
3 0.8169385947 22.2300299763
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.612512663736169
@@ 4 2 -108.600154953413195
@@ 4 3 -108.507062026359222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5279 %
Double Excitation Contribution (+/-): 0.2947 % / 1.1773 %
||T1||/||T2|| : 8.1812
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 | 32 | | 0.697246 |
| 3 2 | 1 1 | 17 | | 0.697246 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004981 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004981 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006243 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005125 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007356 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005959 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005877 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005140 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011387 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007996 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017254 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009650 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007356 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005877 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005959 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006243 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005125 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008409 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008742 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008409 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011355 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.016381 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005807 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005361 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005140 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011387 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017254 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007996 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.009650 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011355 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016381 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005361 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005807 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006673 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020280 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007251 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009359 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019264 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010475 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010461 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013424 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020424 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010715 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011768 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004982 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009150 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011370 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012508 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017098 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005386 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006563 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006792 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011498 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005732 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006673 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019264 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010461 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013424 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020424 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010715 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.011768 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004982 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020280 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007251 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009359 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009150 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011370 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012508 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017098 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005386 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006563 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006792 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011498 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005732 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010475 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007379 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004933 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006535 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004965 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018834 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.010607 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.007379 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004933 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005037 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006535 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004965 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018834 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010607 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005037 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005343 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005343 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.007648 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007602 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005733 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.015330 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008200 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005804 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006513 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006245 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008954 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004939 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.006513 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.008954 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004939 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006245 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.007648 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.005733 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007602 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.015330 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008200 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.004853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3781 %
Double Excitation Contribution (+/-): 0.3135 % / 1.3084 %
||T1||/||T2|| : 7.7882
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 | 32 | | -0.697960 |
| 3 2 | 1 1 | 17 | | 0.697960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006080 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005235 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005235 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006441 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005253 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006441 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005253 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005682 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012101 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008312 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.018330 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.010349 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006441 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005253 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006441 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.005253 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.009670 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005749 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005749 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006133 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006826 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006133 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.012668 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.016963 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006005 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005398 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005682 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.012101 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.018330 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008312 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010349 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.012668 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016963 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005398 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006005 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006794 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022500 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007386 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009577 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.020885 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011876 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010496 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013477 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020715 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010541 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011724 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009128 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011365 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012456 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017189 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005361 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006569 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006748 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011574 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005763 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006794 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.020885 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010496 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013477 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.020715 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010541 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011724 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022500 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007386 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009577 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009128 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011365 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.012456 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.017189 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005361 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006569 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.006748 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.011574 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005763 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011876 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007400 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005148 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | -0.006434 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.019277 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.011098 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007400 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | -0.005148 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005114 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006434 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.019277 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.011098 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005114 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005392 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005392 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.009278 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008905 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.009363 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.017150 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.010230 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006648 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005921 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005536 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008600 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.005125 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005921 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.008600 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | 0.005125 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.009278 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.009363 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008905 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.017150 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.010230 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.006648 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.005094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0196 %
Double Excitation Contribution (+/-): 0.8434 % / 99.1370 %
||T1||/||T2|| : 0.0140
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 | 32 | | -0.009382 |
| 2 3 | 2 1 | 33 | | 0.002920 |
| 3 2 | 1 1 | 17 | | 0.009382 |
| 3 2 | 2 1 | 18 | | -0.002920 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.400500 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.797172 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.264085 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.264085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.002801
Printed all double excitations greater than 0.199980
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= 0.816939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711961 19.373456
2 0.724347 19.710489
3 0.821886 22.364659
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= 0.821886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711956 19.373318
2 0.724342 19.710354
3 0.821733 22.360501
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= 0.821733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711957 19.373322
2 0.724342 19.710358
3 0.821738 22.360630
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.502262563686486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5495 %
Double Excitation Contribution (+/-): 0.2905 % / 1.1600 %
||T1||/||T2|| : 8.2427
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 | 32 | | 0.697314 |
| 3 2 | 1 1 | 17 | | 0.697314 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004974 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004974 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006224 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005122 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007334 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005955 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005854 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005120 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011343 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007973 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016998 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009545 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007334 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005854 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005955 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006224 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005122 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008366 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008689 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008366 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011188 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.016193 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005751 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005292 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005120 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011343 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016998 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007973 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.009545 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011188 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016193 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005292 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005751 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006664 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020071 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007237 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009318 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019063 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010432 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010417 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013259 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020192 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010575 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011640 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004954 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009119 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011333 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012359 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016939 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005353 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006537 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006757 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011451 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005718 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006664 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019063 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010417 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013259 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020192 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010575 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.011640 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004954 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020071 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007237 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009318 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009119 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011333 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012359 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016939 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005353 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006537 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006757 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011451 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005718 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010432 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007313 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004916 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006512 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004950 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018563 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.010494 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.007313 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004916 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005019 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006512 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004950 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018563 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010494 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005019 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005336 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005336 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.007557 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007548 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005691 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.015237 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008177 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005788 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006433 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006165 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008925 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004932 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.006433 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.008925 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004932 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006165 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.007557 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.005691 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007548 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.015237 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008177 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.004817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4024 %
Double Excitation Contribution (+/-): 0.3090 % / 1.2886 %
||T1||/||T2|| : 7.8483
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 | 32 | | -0.698043 |
| 3 2 | 1 1 | 17 | | 0.698043 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006079 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005224 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005224 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006422 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005251 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006422 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005251 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005657 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012054 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008289 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.018051 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.010239 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006422 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005251 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006422 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.005251 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.009557 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005692 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005692 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006119 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006796 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006119 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.012493 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.016741 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005939 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005322 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005657 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.012054 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.018051 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008289 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010239 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.012493 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016741 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005322 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005939 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006785 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022279 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007372 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009534 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.020677 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011826 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010452 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013305 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020481 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010397 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011590 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009096 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011329 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012303 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017028 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005326 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006544 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006712 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011526 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005751 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006785 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.020677 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010452 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013305 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.020481 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010397 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011590 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022279 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007372 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009534 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009096 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011329 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.012303 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.017028 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005326 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006544 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.006712 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.011526 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005751 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011826 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007320 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005120 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | -0.006406 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.018967 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.010968 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007320 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | -0.005120 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005095 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006406 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018967 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010968 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005095 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005380 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005380 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.009171 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008847 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.009300 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.017045 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.010201 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006628 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005845 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005526 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008594 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.005136 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005845 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.008594 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | 0.005136 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.009171 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.009300 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008847 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.017045 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.010201 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.006628 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.005056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0158 %
Double Excitation Contribution (+/-): 0.8407 % / 99.1435 %
||T1||/||T2|| : 0.0126
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 | 32 | | -0.008306 |
| 2 3 | 2 1 | 33 | | 0.002949 |
| 3 2 | 1 1 | 17 | | 0.008306 |
| 3 2 | 2 1 | 18 | | -0.002949 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.404555 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.794552 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.264358 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.264358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.002514
Printed all double excitations greater than 0.199984
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= 0.724342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712226 19.380644
2 0.724628 19.718124
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= 0.724628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712225 19.380637
2 0.724627 19.718116
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.599373154586445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5612 %
Double Excitation Contribution (+/-): 0.2882 % / 1.1506 %
||T1||/||T2|| : 8.2766
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 | 32 | | 0.697351 |
| 3 2 | 1 1 | 17 | | 0.697351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004971 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004971 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006215 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005120 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007321 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005954 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005839 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005108 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011315 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007960 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016867 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009494 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007321 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005839 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005954 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006215 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005120 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008338 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008655 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008338 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011101 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.016092 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005722 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005255 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005108 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011315 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016867 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007960 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.009494 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011101 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016092 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005255 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005722 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006659 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019950 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007232 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009295 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018947 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010404 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010392 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013172 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020068 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010499 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011569 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004939 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009102 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011314 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012278 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016853 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005332 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006519 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006737 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011425 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004808 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005712 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006659 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018947 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010392 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013172 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020068 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010499 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.011569 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004939 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019950 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007232 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009295 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009102 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011314 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012278 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016853 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005332 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006519 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006737 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011425 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004808 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005712 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010404 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007275 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004905 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006497 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004940 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018423 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.010438 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.007275 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004905 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005009 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006497 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004940 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018423 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010438 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005009 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005334 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005334 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.007501 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007518 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005663 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.015181 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008163 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005778 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006390 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006126 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008910 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004931 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.006390 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.008910 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004931 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006126 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.007501 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.005663 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007518 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.015181 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008163 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.004798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4155 %
Double Excitation Contribution (+/-): 0.3064 % / 1.2781 %
||T1||/||T2|| : 7.8811
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 | 32 | | -0.698089 |
| 3 2 | 1 1 | 17 | | 0.698089 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006089 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005222 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005222 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006413 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005249 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006413 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005249 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005643 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012026 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008274 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017902 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.010180 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006413 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005249 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006413 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.005249 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.009496 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005659 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005659 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006110 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006778 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006110 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.012395 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.016628 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005908 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005282 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005643 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.012026 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.017902 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008274 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010180 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.012395 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016628 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005282 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005908 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006780 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022157 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007365 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009508 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.020559 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011794 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010426 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013212 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020354 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010317 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011515 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009077 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011309 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012219 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016939 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005304 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006527 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006691 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011499 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005745 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006780 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.020559 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010426 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013212 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.020354 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010317 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011515 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022157 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007365 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009508 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009077 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011309 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.012219 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016939 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005304 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006527 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.006691 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.011499 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005745 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011794 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007277 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005105 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | -0.006389 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.018809 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.010903 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007277 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | -0.005105 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005085 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006389 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018809 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010903 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005085 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005378 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005378 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.009126 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008813 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.009271 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.016992 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.010186 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006618 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005804 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005521 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008575 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.005137 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005804 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.008575 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | 0.005137 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.009126 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.009271 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008813 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.016992 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.010186 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.006618 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.005035
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712265 19.381713
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.611735755350466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5626 %
Double Excitation Contribution (+/-): 0.2879 % / 1.1495 %
||T1||/||T2|| : 8.2808
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 | 32 | | 0.697357 |
| 3 2 | 1 1 | 17 | | 0.697357 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004970 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004970 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006210 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005120 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007317 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005952 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005838 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005105 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011313 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007959 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016855 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009488 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007317 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005838 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005952 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006210 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005120 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008335 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008652 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008335 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011090 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.016077 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005716 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005251 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005105 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011313 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016855 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007959 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.009488 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011090 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016077 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005251 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005716 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006655 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019942 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007228 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009291 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018938 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010395 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010387 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013165 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020058 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010494 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011564 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004938 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009098 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011311 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012273 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016847 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005330 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006517 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006735 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011422 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004806 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005710 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006655 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018938 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010387 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013165 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020058 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010494 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.011564 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004938 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019942 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007228 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009291 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009098 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011311 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012273 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016847 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005330 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006517 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006735 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011422 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004806 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005710 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010395 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007266 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004902 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006496 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004940 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018407 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.010430 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.007266 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004902 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005009 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006496 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004940 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018407 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010430 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005009 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005334 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005334 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.007483 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007514 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005656 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.015170 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008161 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005776 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006381 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006118 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008910 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004932 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.006381 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.008910 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004932 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006118 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.007483 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.005656 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007514 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.015170 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008161 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.004796
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.644413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5024840131 13.6732855410
2 0.5986121317 16.2890647077
3 0.6380253604 17.3615532167
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.821516607913210
@@ 5 2 -108.725388489383718
@@ 5 3 -108.685975260687798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9480 %
Double Excitation Contribution : 4.0520 %
||T1||/||T2|| : 4.8661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.664188 |
| 7 3 | 1 1 | 73 | | 0.664188 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067881 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9191 %
Double Excitation Contribution : 6.0809 %
||T1||/||T2|| : 3.9300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.366306 |
| 5 1 | 1 2 | 29 | | 0.771153 |
| 6 2 | 1 1 | 57 | | -0.307517 |
| 7 3 | 1 1 | 73 | | -0.307517 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060282 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.073437 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054157 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193824
Printed all double excitations greater than 0.049319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0191 %
Double Excitation Contribution : 7.9809 %
||T1||/||T2|| : 3.3956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.563660 |
| 5 1 | 1 2 | 29 | | -0.532985 |
| 6 2 | 1 1 | 57 | | -0.373718 |
| 7 3 | 1 1 | 73 | | -0.373718 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.073405 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.071839 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.071839 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.073405 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.069360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191853
Printed all double excitations greater than 0.056501
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.638025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502504 13.673842
2 0.598624 16.289394
3 0.638043 17.362039
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.685957401579358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9480 %
Double Excitation Contribution : 4.0520 %
||T1||/||T2|| : 4.8661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.664188 |
| 7 3 | 1 1 | 73 | | 0.664188 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067881 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9215 %
Double Excitation Contribution : 6.0785 %
||T1||/||T2|| : 3.9308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.366226 |
| 5 1 | 1 2 | 29 | | 0.771266 |
| 6 2 | 1 1 | 57 | | -0.307442 |
| 7 3 | 1 1 | 73 | | -0.307442 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060269 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.073420 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054153 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193826
Printed all double excitations greater than 0.049309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0237 %
Double Excitation Contribution : 7.9763 %
||T1||/||T2|| : 3.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.563781 |
| 5 1 | 1 2 | 29 | | -0.532854 |
| 6 2 | 1 1 | 57 | | -0.373754 |
| 7 3 | 1 1 | 73 | | -0.373754 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.073367 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.071812 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.071812 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.073367 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.069328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191858
Printed all double excitations greater than 0.056485
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502640 13.677531
2 0.598694 16.291295
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.725306535699843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9581 %
Double Excitation Contribution : 4.0419 %
||T1||/||T2|| : 4.8725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.664223 |
| 7 3 | 1 1 | 73 | | 0.664223 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067667 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9382 %
Double Excitation Contribution : 6.0618 %
||T1||/||T2|| : 3.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.366314 |
| 5 1 | 1 2 | 29 | | 0.771786 |
| 6 2 | 1 1 | 57 | | -0.306871 |
| 7 3 | 1 1 | 73 | | -0.306871 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060178 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.073277 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054088 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193843
Printed all double excitations greater than 0.049241
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502954 13.686083
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502953 13.686058
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.821047241399484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9789 %
Double Excitation Contribution : 4.0211 %
||T1||/||T2|| : 4.8856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.664282 |
| 7 3 | 1 1 | 73 | | 0.664282 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067224 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040105
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.586410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4150414205 11.2938515557
2 0.4560094676 12.4086488260
3 0.5829493711 15.8628593119
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.908959200580881
@@ 5 2 -108.867991153465837
@@ 5 3 -108.741051249959156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3280 %
Double Excitation Contribution (+/-): 0.1649 % / 0.5071 %
||T1||/||T2|| : 12.1574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.651853 |
| 6 2 | 2 1 | 58 | | 0.252628 |
| 7 3 | 1 1 | 73 | | 0.651853 |
| 7 3 | 2 1 | 74 | | 0.252628 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011533 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006937 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008794 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006040 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004457 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005116 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003551 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003418 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003519 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.007521 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003418 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005310 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004274 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003325 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003551 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003418 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003418 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005310 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004274 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003519 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.007521 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003325 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003651 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008794 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008540 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006040 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.004791 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003404 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005205 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003418 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005442 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011533 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006937 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004457 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.005116 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003586 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003347 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003586 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003347 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003727 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003864 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003994 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008693 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003852 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008693 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003852 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003592 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008628 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005903 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008628 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005903 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003994 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005270 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005259 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003738 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003819 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003592 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006549 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004477 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004366 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008472 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004826 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009215 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004201 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003902 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004379 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005904 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009215 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.004201 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005904 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006270 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003537 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004135 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003727 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003864 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008628 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005903 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003994 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003852 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003819 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008693 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003852 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003592 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003994 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008628 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005903 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005270 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005259 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003738 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008693 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003592 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009215 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.004201 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005904 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006270 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003537 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004366 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008472 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004826 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009215 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004201 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003902 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004379 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005904 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.006549 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004477 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004135 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003551 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003551 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003651 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008540 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005442 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.004791 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003404 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005205 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2904 %
Double Excitation Contribution (+/-): 0.1301 % / 0.5794 %
||T1||/||T2|| : 11.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.662137 |
| 6 2 | 2 1 | 58 | | 0.231553 |
| 7 3 | 1 1 | 73 | | -0.662137 |
| 7 3 | 2 1 | 74 | | -0.231553 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011843 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006952 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.003733 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010883 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006890 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004124 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005368 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003382 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006795 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004124 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006571 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003659 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004349 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004419 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003940 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003667 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004147 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003419 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003628 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004091 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006445 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003800 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.006340 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004543 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003663 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003396 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003419 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003628 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003800 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006340 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004543 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003663 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004091 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006445 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003396 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006721 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.003733 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010883 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006016 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006795 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004124 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006571 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003659 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004419 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003940 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003667 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004147 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006890 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011843 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006952 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004124 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005368 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003382 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004349 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003858 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003941 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003929 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008599 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003872 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008762 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006170 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004575 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004296 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005087 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005431 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003983 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004225 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003847 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003451 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003605 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007374 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004850 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004033 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004784 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008830 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004903 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009050 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004099 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | -0.003732 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003910 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004545 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005849 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004133 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003858 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003941 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004575 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004296 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004225 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003847 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008599 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003872 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003451 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003605 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003929 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008762 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006170 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005087 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005431 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003983 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004033 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | 0.003732 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004784 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008830 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004903 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009050 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004099 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003910 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004545 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005849 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007374 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004850 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004133 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004071 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004800 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004079 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005714 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004002 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005331 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003720 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005717 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003937 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004071 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004800 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004079 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005714 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006721 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004002 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006016 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005331 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003720 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005717 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3645 %
Double Excitation Contribution (+/-): 0.3291 % / 1.3065 %
||T1||/||T2|| : 7.7551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.370706 |
| 5 1 | 1 2 | 29 | | 0.888608 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.028475 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.036434 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.036434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025578
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415045 11.293949
2 0.456015 12.408796
3 0.582945 15.862745
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.741055457379204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3280 %
Double Excitation Contribution (+/-): 0.1649 % / 0.5071 %
||T1||/||T2|| : 12.1574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.651853 |
| 6 2 | 2 1 | 58 | | 0.252628 |
| 7 3 | 1 1 | 73 | | 0.651853 |
| 7 3 | 2 1 | 74 | | 0.252628 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011533 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006937 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008794 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006040 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004457 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005116 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003551 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003418 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003519 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.007521 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003418 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005310 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004274 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003325 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003551 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003418 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003418 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005310 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004274 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003519 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.007521 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003325 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003651 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008794 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008540 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006040 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.004791 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003404 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005205 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003418 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005442 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011533 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006937 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004457 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.005116 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003586 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003347 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003586 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003347 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003727 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003864 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003994 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008693 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003852 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008693 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003852 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003592 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008628 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005903 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008628 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005903 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003994 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005270 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005259 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003738 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003819 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003592 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006549 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004477 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004366 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008472 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004826 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009215 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004201 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003902 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004379 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005904 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009215 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.004201 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005904 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006270 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003537 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004135 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003727 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003864 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008628 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005903 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003994 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003852 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003819 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008693 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003852 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003592 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003994 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008628 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005903 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005270 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005259 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003738 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008693 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003592 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009215 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.004201 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005904 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006270 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003537 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004366 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008472 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004826 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009215 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004201 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003902 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004379 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005904 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.006549 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004477 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004135 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003551 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003551 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003651 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008540 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005442 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.004791 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003404 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005205 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2904 %
Double Excitation Contribution (+/-): 0.1301 % / 0.5794 %
||T1||/||T2|| : 11.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.662137 |
| 6 2 | 2 1 | 58 | | 0.231553 |
| 7 3 | 1 1 | 73 | | -0.662137 |
| 7 3 | 2 1 | 74 | | -0.231553 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011843 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006952 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.003733 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010883 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006890 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004124 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005368 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003382 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006795 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004124 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006571 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003659 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004349 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004419 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003940 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003667 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004147 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003419 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003628 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004091 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006445 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003800 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.006340 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004543 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003663 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003396 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003419 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003628 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003800 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006340 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004543 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003663 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004091 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006445 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003396 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006721 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.003733 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010883 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006016 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006795 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004124 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006571 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003659 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004419 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003940 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003667 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004147 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006890 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011843 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006952 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004124 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005368 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003382 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004349 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003858 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003941 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003929 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008599 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003872 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008762 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006170 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004575 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004296 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005087 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005431 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003983 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004225 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003847 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003451 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003605 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007374 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004850 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004033 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004784 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008830 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004903 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009050 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004099 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | -0.003732 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003910 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004545 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005849 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004133 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003858 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003941 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004575 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004296 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004225 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003847 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008599 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003872 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003451 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003605 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003929 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008762 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006170 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005087 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005431 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003983 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004033 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | 0.003732 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004784 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008830 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004903 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009050 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004099 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003910 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004545 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005849 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007374 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004850 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004133 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004071 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004800 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004079 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005714 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004002 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005331 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003720 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005717 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003937 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004071 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004800 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004079 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005714 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006721 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004002 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006016 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005331 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003720 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005717 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3645 %
Double Excitation Contribution (+/-): 0.3291 % / 1.3065 %
||T1||/||T2|| : 7.7551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.370706 |
| 5 1 | 1 2 | 29 | | 0.888608 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.028475 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.036434 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.036434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025578
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415242 11.299310
2 0.456276 12.415899
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415242 11.299303
2 0.456276 12.415889
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.867725088558885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3307 %
Double Excitation Contribution (+/-): 0.1643 % / 0.5050 %
||T1||/||T2|| : 12.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.651809 |
| 6 2 | 2 1 | 58 | | 0.252719 |
| 7 3 | 1 1 | 73 | | 0.651809 |
| 7 3 | 2 1 | 74 | | 0.252719 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011468 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006920 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008733 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006022 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004442 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005098 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003545 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003413 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003496 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.007487 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003379 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005268 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004259 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003318 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003545 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003413 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003379 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005268 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004259 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003496 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.007487 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003318 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003600 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008733 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008527 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006022 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.004773 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003402 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005196 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003411 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005446 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011468 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006920 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004442 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.005098 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003579 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003350 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003579 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003350 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003726 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003863 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003988 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008664 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003851 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008664 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003851 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003583 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008612 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005900 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008612 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005900 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003988 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005254 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005246 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003730 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003800 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003583 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006519 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004462 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004348 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008450 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004816 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009198 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004196 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003892 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004372 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005900 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009198 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.004196 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005900 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006258 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003535 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004129 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003726 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003863 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008612 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005900 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003988 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003851 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003800 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008664 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003851 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003583 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003988 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008612 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005900 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005254 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005246 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003730 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008664 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003583 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009198 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.004196 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005900 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006258 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003535 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004348 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008450 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004816 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009198 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004196 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003892 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004372 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005900 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.006519 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004462 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004129 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003545 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003545 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003600 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008527 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005446 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.004773 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003402 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005196 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2931 %
Double Excitation Contribution (+/-): 0.1295 % / 0.5774 %
||T1||/||T2|| : 11.8520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.662124 |
| 6 2 | 2 1 | 58 | | 0.231599 |
| 7 3 | 1 1 | 73 | | -0.662124 |
| 7 3 | 2 1 | 74 | | -0.231599 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011778 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006935 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.003682 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010873 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006897 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004099 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005354 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003377 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006774 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004125 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006564 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003659 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004331 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004412 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003937 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003661 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004142 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003413 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003624 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004067 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006414 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003761 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.006295 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004530 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003657 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003391 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003413 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003624 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003761 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006295 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004530 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003657 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004067 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006414 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003391 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006667 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.003682 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010873 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005998 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006774 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004125 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006564 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003659 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004412 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003937 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003661 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004142 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006897 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011778 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006935 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004099 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005354 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003377 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004331 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003856 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003941 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003924 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008571 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003872 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008746 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006167 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004567 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004295 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005074 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005420 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003976 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004208 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003827 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003439 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003597 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007340 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004834 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004026 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004768 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008809 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004894 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009030 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004093 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | -0.003728 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003901 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004539 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005845 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004126 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003856 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003941 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004567 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004295 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004208 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003827 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008571 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003872 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003439 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003597 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003924 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008746 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006167 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005074 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005420 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003976 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004026 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | 0.003728 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004768 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008809 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004894 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009030 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004093 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003901 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004539 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005845 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007340 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004834 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004126 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004063 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004792 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004077 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005695 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003986 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005329 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003710 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005706 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003934 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004063 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004792 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004077 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005695 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006667 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003986 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005998 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005329 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003710 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005706 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003363
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415306 11.301060
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.908694305964431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3314 %
Double Excitation Contribution (+/-): 0.1641 % / 0.5045 %
||T1||/||T2|| : 12.1884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.651807 |
| 6 2 | 2 1 | 58 | | 0.252716 |
| 7 3 | 1 1 | 73 | | 0.651807 |
| 7 3 | 2 1 | 74 | | 0.252716 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011457 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006915 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008723 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006017 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004439 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005095 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003543 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003409 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003493 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.007479 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003374 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005259 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004256 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003315 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003543 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003409 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003374 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005259 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004256 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003493 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.007479 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003315 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003592 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008723 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008522 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006017 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.004766 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003403 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005193 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003409 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005446 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011457 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006915 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004439 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.005095 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003576 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003350 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003576 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003350 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003725 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003862 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003989 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008660 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003851 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008660 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003851 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003583 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008607 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005899 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008607 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005899 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003989 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005251 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005243 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003728 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003797 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003583 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006514 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004459 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004344 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008447 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004815 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009194 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004195 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003891 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004371 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005899 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009194 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.004195 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005899 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006253 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003535 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004127 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003725 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003862 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008607 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005899 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003989 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003851 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003797 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008660 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003851 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003583 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003989 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008607 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005899 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005251 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005243 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003728 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008660 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003583 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009194 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.004195 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005899 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006253 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003535 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004344 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008447 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004815 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009194 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004195 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003891 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004371 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005899 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.006514 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004459 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004127 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003543 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003543 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003592 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008522 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005446 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.004766 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003403 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005193 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003271
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.722185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4312393901 11.7346207305
2 0.7127210365 19.3941259575
3 0.7137322055 19.4216412659
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.892761230956339
@@ 6 2 -108.611279584604702
@@ 6 3 -108.610268415592728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9932 %
Double Excitation Contribution : 7.0068 %
||T1||/||T2|| : 3.6431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.926267 |
| 6 1 | 2 2 | 18 | | 0.250845 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.137839 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.088999 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.066436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192866
Printed all double excitations greater than 0.052941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2838 %
Double Excitation Contribution : 8.7162 %
||T1||/||T2|| : 3.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.937345 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065517 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.106345 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066492 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.111486 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.073198 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.065828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191085
Printed all double excitations greater than 0.059046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4734 %
Double Excitation Contribution : 5.5266 %
||T1||/||T2|| : 4.1345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.959430 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.053071 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056929 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.068007 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055484 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.052231 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.050914 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194395
Printed all double excitations greater than 0.047018
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.713732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431250 11.734899
2 0.712729 19.394340
3 0.713761 19.422420
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.610239812856008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9967 %
Double Excitation Contribution : 7.0033 %
||T1||/||T2|| : 3.6440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.926286 |
| 6 1 | 2 2 | 18 | | 0.250843 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.137801 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.088965 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.066424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192870
Printed all double excitations greater than 0.052928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.937289 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065496 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.106266 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066466 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.111419 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.073139 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.065799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4773 %
Double Excitation Contribution : 5.5227 %
||T1||/||T2|| : 4.1361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.959456 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.053043 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056895 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.067979 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055455 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.052202 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.050887 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.047001
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431250 11.734913
2 0.712729 19.394341
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.611271685299172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9967 %
Double Excitation Contribution : 7.0033 %
||T1||/||T2|| : 3.6440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.926286 |
| 6 1 | 2 2 | 18 | | 0.250843 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.137801 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.088965 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.066424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192870
Printed all double excitations greater than 0.052928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.937289 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065496 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.106266 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066466 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.111419 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.073139 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.065799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431537 11.742728
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431537 11.742724
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.892463441441635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1278 %
Double Excitation Contribution : 6.8722 %
||T1||/||T2|| : 3.6812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.926989 |
| 6 1 | 2 2 | 18 | | 0.250840 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.136115 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.087742 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193005
Printed all double excitations greater than 0.052430
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.720195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3798724584 10.3368554158
2 0.6973180932 18.9749905498
3 0.7142045858 19.4344953885
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.944128162677714
@@ 6 2 -108.626682527889272
@@ 6 3 -108.609796035266427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5215 %
Double Excitation Contribution (+/-): 0.2863 % / 1.1922 %
||T1||/||T2|| : 8.1630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.941747 |
| 6 1 | 2 2 | 18 | | 0.300512 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027008 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048940 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.028598 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.027004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0386 %
Double Excitation Contribution (+/-): 0.3303 % / 1.6310 %
||T1||/||T2|| : 7.0700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.716782 |
| 5 2 | 1 1 | 33 | | -0.625926 |
| 6 1 | 2 2 | 18 | | -0.219042 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041682 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.039206 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.030279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7047 %
Double Excitation Contribution (+/-): 0.3644 % / 1.9309 %
||T1||/||T2|| : 6.5244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.617166 |
| 5 2 | 1 1 | 33 | | 0.758358 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.033079 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.037768 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.033263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030300
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.714205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379869 10.336775
2 0.697312 18.974813
3 0.714217 19.434824
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.609783963058845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5215 %
Double Excitation Contribution (+/-): 0.2863 % / 1.1922 %
||T1||/||T2|| : 8.1630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.941747 |
| 6 1 | 2 2 | 18 | | 0.300509 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027008 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048940 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.028598 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.027004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0382 %
Double Excitation Contribution (+/-): 0.3303 % / 1.6315 %
||T1||/||T2|| : 7.0691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.717101 |
| 5 2 | 1 1 | 33 | | -0.625545 |
| 6 1 | 2 2 | 18 | | -0.219091 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041699 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.039225 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.030292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7062 %
Double Excitation Contribution (+/-): 0.3642 % / 1.9295 %
||T1||/||T2|| : 6.5266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.616863 |
| 5 2 | 1 1 | 33 | | 0.758624 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.033052 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.037742 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.033241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197693
Printed all double excitations greater than 0.030290
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379898 10.337538
2 0.697353 18.975942
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.626647564800891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5231 %
Double Excitation Contribution (+/-): 0.2860 % / 1.1909 %
||T1||/||T2|| : 8.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.941763 |
| 6 1 | 2 2 | 18 | | 0.300495 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026987 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048903 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.028584 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0420 %
Double Excitation Contribution (+/-): 0.3295 % / 1.6285 %
||T1||/||T2|| : 7.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.717162 |
| 5 2 | 1 1 | 33 | | -0.625523 |
| 6 1 | 2 2 | 18 | | -0.219053 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041650 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.039178 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.030245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027986
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380261 10.347422
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380261 10.347425
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.943739731151609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5499 %
Double Excitation Contribution (+/-): 0.2813 % / 1.1688 %
||T1||/||T2|| : 8.2438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.941958 |
| 6 1 | 2 2 | 18 | | 0.300337 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026672 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048229 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.028326 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024084
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.722185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4312393901 11.7346207305
2 0.7127210365 19.3941259575
3 0.7137322055 19.4216412659
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.892761230956339
@@ 7 2 -108.611279584604532
@@ 7 3 -108.610268415592714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9932 %
Double Excitation Contribution : 7.0068 %
||T1||/||T2|| : 3.6431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.926267 |
| 7 1 | 2 2 | 18 | | 0.250845 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.088999 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.137839 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.066436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192866
Printed all double excitations greater than 0.052941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2838 %
Double Excitation Contribution : 8.7162 %
||T1||/||T2|| : 3.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.937345 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066492 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.111486 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065517 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.106345 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.065828 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.073198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191085
Printed all double excitations greater than 0.059046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4734 %
Double Excitation Contribution : 5.5266 %
||T1||/||T2|| : 4.1345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.959430 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.053071 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055484 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.052231 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.050914 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056929 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063125 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.068007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194395
Printed all double excitations greater than 0.047018
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.713732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431250 11.734899
2 0.712729 19.394340
3 0.713761 19.422420
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.610239812856008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9967 %
Double Excitation Contribution : 7.0033 %
||T1||/||T2|| : 3.6440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.926286 |
| 7 1 | 2 2 | 18 | | 0.250843 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.088965 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.137801 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.066424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192870
Printed all double excitations greater than 0.052928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.937289 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066466 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.111419 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065496 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.106266 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.065799 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.073139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4773 %
Double Excitation Contribution : 5.5227 %
||T1||/||T2|| : 4.1361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.959456 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.053043 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055455 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.052202 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.050887 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056895 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063091 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.067979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.047001
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431250 11.734913
2 0.712729 19.394341
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.611271685299002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9967 %
Double Excitation Contribution : 7.0033 %
||T1||/||T2|| : 3.6440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.926286 |
| 7 1 | 2 2 | 18 | | 0.250843 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.088965 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.137801 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.066424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192870
Printed all double excitations greater than 0.052928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2924 %
Double Excitation Contribution : 8.7076 %
||T1||/||T2|| : 3.2379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.937289 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066466 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.111419 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065496 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.106266 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.065799 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.073139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191094
Printed all double excitations greater than 0.059017
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431537 11.742728
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431537 11.742724
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.892463441441635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1278 %
Double Excitation Contribution : 6.8722 %
||T1||/||T2|| : 3.6812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.926989 |
| 7 1 | 2 2 | 18 | | 0.250840 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.087742 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.136115 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193005
Printed all double excitations greater than 0.052430
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.720195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3798724584 10.3368554158
2 0.6973180932 18.9749905498
3 0.7142045858 19.4344953885
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.944128162677714
@@ 7 2 -108.626682527889187
@@ 7 3 -108.609796035266370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5215 %
Double Excitation Contribution (+/-): 0.2863 % / 1.1922 %
||T1||/||T2|| : 8.1630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.941747 |
| 7 1 | 2 2 | 18 | | 0.300512 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.027004 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048940 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027008 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.028598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0386 %
Double Excitation Contribution (+/-): 0.3303 % / 1.6310 %
||T1||/||T2|| : 7.0700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.716782 |
| 5 3 | 1 1 | 41 | | -0.625926 |
| 7 1 | 2 2 | 18 | | -0.219042 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.039206 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041682 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.030279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7047 %
Double Excitation Contribution (+/-): 0.3644 % / 1.9309 %
||T1||/||T2|| : 6.5244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.617166 |
| 5 3 | 1 1 | 41 | | 0.758358 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.037768 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.033079 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.033263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030300
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.714205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379869 10.336775
2 0.697312 18.974813
3 0.714217 19.434824
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.609783963058845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5215 %
Double Excitation Contribution (+/-): 0.2863 % / 1.1922 %
||T1||/||T2|| : 8.1630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.941747 |
| 7 1 | 2 2 | 18 | | 0.300509 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.027004 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048940 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027008 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.028598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0382 %
Double Excitation Contribution (+/-): 0.3303 % / 1.6315 %
||T1||/||T2|| : 7.0691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.717101 |
| 5 3 | 1 1 | 41 | | -0.625545 |
| 7 1 | 2 2 | 18 | | -0.219091 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.039225 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041699 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.030292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7062 %
Double Excitation Contribution (+/-): 0.3642 % / 1.9295 %
||T1||/||T2|| : 6.5266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.616863 |
| 5 3 | 1 1 | 41 | | 0.758624 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.037742 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.033052 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.033241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197693
Printed all double excitations greater than 0.030290
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379898 10.337538
2 0.697353 18.975942
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.626647564800791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5231 %
Double Excitation Contribution (+/-): 0.2860 % / 1.1909 %
||T1||/||T2|| : 8.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.941763 |
| 7 1 | 2 2 | 18 | | 0.300495 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026980 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048903 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026987 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.028584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0420 %
Double Excitation Contribution (+/-): 0.3295 % / 1.6285 %
||T1||/||T2|| : 7.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.717162 |
| 5 3 | 1 1 | 41 | | -0.625523 |
| 7 1 | 2 2 | 18 | | -0.219053 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.039178 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041650 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.030245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027986
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380261 10.347422
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380261 10.347425
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.943739731151609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5499 %
Double Excitation Contribution (+/-): 0.2813 % / 1.1688 %
||T1||/||T2|| : 8.2438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.941958 |
| 7 1 | 2 2 | 18 | | 0.300337 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026584 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048229 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026672 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.028326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024084
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.910337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4902727745 13.3410008335
2 0.5014718066 13.6457420002
3 0.9013515458 24.5270232221
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.833727846599814
@@ 8 2 -108.822528814445263
@@ 8 3 -108.422649075216768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2690 %
Double Excitation Contribution : 2.7310 %
||T1||/||T2|| : 5.9680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.663824 |
| 6 3 | 2 1 | 34 | | 0.208988 |
| 7 2 | 1 1 | 17 | | -0.663824 |
| 7 2 | 2 1 | 18 | | -0.208988 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009384 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008156 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011629 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.009968 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009962 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007962 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010457 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008855 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007879 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016858 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008624 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010457 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009241 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011367 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007924 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009689 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007985 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.009968 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009962 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007962 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010457 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011367 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007924 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008855 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007879 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009689 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007985 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009384 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008156 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011629 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016858 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008624 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010457 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009241 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007886 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007837 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017391 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012194 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007288 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007681 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017725 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.007681 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.007113 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.008333 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.017391 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012194 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007288 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.007101 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009909 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.011192 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008204 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017725 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.007113 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.007964 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007964 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.007364 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.007364 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018875 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.008451 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018875 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.008451 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011884 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011884 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009000 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006612 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007886 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007837 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007288 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017725 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.007681 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017725 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007681 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.007113 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.008333 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.017391 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012194 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.007101 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017391 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012194 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009909 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.011192 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007288 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008204 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.007113 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018875 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.008451 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007964 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.007364 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.007964 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018875 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.008451 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.007364 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011884 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011884 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009000 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006612 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009384 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008156 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010457 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010356 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.011235 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009420 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.007608 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011283 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.007713 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006787 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.014177 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011629 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.009473 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008158 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010457 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007166 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.009848 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011535 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011367 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.013119 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007005 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008830 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006915 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007924 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.018735 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016316 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.007391 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009384 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008156 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010457 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007166 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.018735 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016316 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.007713 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.007390 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.007608 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014177 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011629 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.009473 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008158 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010457 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010356 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.009848 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011535 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011367 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.013120 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007005 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008830 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006915 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007924 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.011235 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009420 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011283 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.006610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8797 %
Double Excitation Contribution : 4.1203 %
||T1||/||T2|| : 4.8239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.663996 |
| 7 2 | 1 1 | 17 | | 0.663996 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.069352 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.069352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6541 %
Double Excitation Contribution : 7.3459 %
||T1||/||T2|| : 3.5515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.646598 |
| 7 2 | 2 1 | 18 | | 0.652923 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.062346 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.062732 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.062094 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.061867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054207
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490299 13.341717
2 0.501507 13.646712
3 0.901389 24.528051
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.422611305923695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2690 %
Double Excitation Contribution : 2.7310 %
||T1||/||T2|| : 5.9680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.663824 |
| 6 3 | 2 1 | 34 | | 0.208988 |
| 7 2 | 1 1 | 17 | | -0.663824 |
| 7 2 | 2 1 | 18 | | -0.208988 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009384 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008156 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011629 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.009968 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009962 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007962 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010457 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008855 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007879 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016859 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008624 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010457 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009241 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011367 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007924 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009689 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007985 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.009968 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009962 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007962 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010457 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011367 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007924 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008855 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007879 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009689 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007985 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009384 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008156 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011629 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016858 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008624 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010457 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009241 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007886 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007837 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017391 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012194 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007288 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007681 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017725 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.007681 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.007113 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.008333 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.017391 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012194 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007288 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.007101 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009909 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.011192 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008204 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017725 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.007113 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.007964 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007964 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.007364 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.007364 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018875 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.008451 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018875 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.008451 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011884 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011884 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009000 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006612 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007886 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007837 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007288 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017725 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.007681 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017725 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007681 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.007113 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.008333 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.017391 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012194 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.007101 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017391 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012194 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009909 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.011192 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007288 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008204 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.007113 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018875 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.008451 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007964 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.007364 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.007964 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018875 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.008451 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.007364 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011884 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011884 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009000 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006612 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009384 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008156 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010457 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010356 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.011235 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009420 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.007608 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011283 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.007713 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006787 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.014177 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011629 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.009473 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008158 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010457 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007166 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.009848 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011535 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011367 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.013119 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007005 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008830 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006915 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007924 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.018735 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016316 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.007390 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009384 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008156 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010457 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007166 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.018735 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016316 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.007713 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.007390 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.007608 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014177 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011629 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.009473 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008158 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010457 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010356 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.009848 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011535 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011367 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.013120 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007005 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008830 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006915 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007924 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.011235 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009420 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011283 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.006610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8800 %
Double Excitation Contribution : 4.1200 %
||T1||/||T2|| : 4.8241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.663995 |
| 7 2 | 1 1 | 17 | | 0.663997 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.069347 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.069346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6603 %
Double Excitation Contribution : 7.3397 %
||T1||/||T2|| : 3.5531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.646622 |
| 7 2 | 2 1 | 18 | | 0.652944 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.062309 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.062694 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.062057 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.061829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054184
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491462 13.373371
2 0.502958 13.686190
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491459 13.373280
2 0.502954 13.686074
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.821046643344459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2980 %
Double Excitation Contribution : 2.7020 %
||T1||/||T2|| : 6.0008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.663860 |
| 6 3 | 2 1 | 34 | | 0.209200 |
| 7 2 | 1 1 | 17 | | -0.663860 |
| 7 2 | 2 1 | 18 | | -0.209200 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009338 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008144 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011512 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.009941 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009960 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007986 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010443 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008844 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007873 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006578 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016791 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008626 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010443 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009257 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011302 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007906 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009651 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007983 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.009941 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009960 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007986 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010443 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011302 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007906 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008844 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007873 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006578 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009651 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007983 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009338 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008144 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011512 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016791 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008626 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010443 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009257 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007876 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007834 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017297 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012179 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007272 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007677 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017546 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.007677 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.007069 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.008144 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.017297 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012179 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007272 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.006943 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009820 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.011111 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008134 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017546 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.007069 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.007928 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007928 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.007341 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.007341 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018761 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.008419 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018761 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.008419 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011865 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011865 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008947 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006609 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007876 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007834 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007272 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017546 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.007677 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017546 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007677 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.007069 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.008144 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.017297 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012179 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.006943 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017297 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012179 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009820 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.011111 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007272 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008134 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.007069 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018761 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.008419 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007928 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.007341 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.007928 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018761 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.008419 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.007341 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011865 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011865 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008947 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006609 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009338 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008144 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010443 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010399 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010816 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009431 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.007582 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011145 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.007693 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006748 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.013794 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011512 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.009368 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008093 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010443 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007225 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.009601 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011409 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011302 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012893 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006967 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008712 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006874 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007906 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.018263 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016262 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.007279 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009338 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008144 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010443 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007225 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.018263 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016262 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.007693 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.007279 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.007582 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.013794 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011512 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.009368 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008093 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010443 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010399 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.009601 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011409 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011302 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012893 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006967 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008712 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006874 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007906 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010816 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009431 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011145 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.006575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9792 %
Double Excitation Contribution : 4.0208 %
||T1||/||T2|| : 4.8858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.664286 |
| 7 2 | 1 1 | 17 | | 0.664286 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067218 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040104
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491488 13.374068
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.832512668523123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2985 %
Double Excitation Contribution : 2.7015 %
||T1||/||T2|| : 6.0013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.663859 |
| 6 3 | 2 1 | 34 | | 0.209208 |
| 7 2 | 1 1 | 17 | | -0.663859 |
| 7 2 | 2 1 | 18 | | -0.209208 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009337 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008144 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011512 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.009945 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009958 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007986 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010443 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008844 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007873 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006578 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016788 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008625 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010443 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009258 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011302 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007906 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009650 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007983 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.009945 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009958 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007986 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010443 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011302 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007906 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008844 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007873 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006578 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009650 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007983 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009337 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008144 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011512 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016788 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008625 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010443 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009258 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007876 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007834 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017294 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012179 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007273 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007677 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017546 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.007677 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.007070 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.008140 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.017294 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012179 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007273 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.006942 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009819 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.011109 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008133 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017546 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.007070 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.007927 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007927 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.007341 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.007341 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018759 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.008420 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018759 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.008420 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011865 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011865 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008947 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006610 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007876 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007834 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007273 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017546 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.007677 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017546 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007677 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.007070 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.008140 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.017294 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012179 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.006942 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017294 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012179 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009819 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.011109 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007273 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008133 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.007070 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018759 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.008420 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007927 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.007341 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.007927 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018759 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.008420 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.007341 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011865 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011865 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008947 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006610 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009337 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008144 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010443 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010400 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010809 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009429 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.007581 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011138 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.007691 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006747 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.013789 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011512 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.009367 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008090 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010443 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007226 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.009596 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011407 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011302 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012888 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006966 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008708 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006873 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007906 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.018257 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016260 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.007272 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009337 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008144 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010443 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007226 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.018257 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016260 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.007691 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.007272 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.007581 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.013789 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011512 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.009367 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008090 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010443 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010400 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.009596 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011407 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011302 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012888 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006966 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008708 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006873 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007906 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010809 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009429 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011138 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.006575
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.898372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4552853867 12.3889455836
2 0.4839053818 13.1677352647
3 0.8699618699 23.6728666902
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.868715234323403
@@ 8 2 -108.840095239285148
@@ 8 3 -108.454038751145120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2830 %
Double Excitation Contribution (+/-): 0.1319 % / 0.5851 %
||T1||/||T2|| : 11.7675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.662192 |
| 6 3 | 2 1 | 34 | | 0.231371 |
| 7 2 | 1 1 | 17 | | 0.662192 |
| 7 2 | 2 1 | 18 | | 0.231371 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003436 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004882 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003534 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004729 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003737 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004327 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005396 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006245 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005022 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003639 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004882 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003534 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004729 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003737 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004327 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003436 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006868 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.005396 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006245 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006068 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005022 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003639 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003862 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003944 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008807 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006178 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003940 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003875 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004273 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003895 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003482 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004597 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004301 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005121 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005462 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004003 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008675 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.003627 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.007460 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004891 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004049 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003742 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004832 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008885 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004925 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003744 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003933 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004562 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009103 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.004116 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005859 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004152 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003862 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003944 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008675 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003875 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.003627 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004597 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004301 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008807 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006178 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005121 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005462 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003940 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004003 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004273 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003895 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003482 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009103 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.004116 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004049 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003742 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004832 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008885 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004925 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003744 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003933 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004562 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005859 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.007460 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004891 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004152 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004092 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004823 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003638 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004084 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003988 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005229 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004460 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005325 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003648 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003391 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.003910 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006470 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005765 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004579 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003685 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005337 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003442 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004201 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005409 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005749 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004163 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006531 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003411 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004399 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003398 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003944 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010664 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006228 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004092 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004823 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003638 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004084 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006068 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005337 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003442 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010664 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006228 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003648 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003910 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006470 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005765 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004579 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003685 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003988 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004201 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005409 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005749 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004163 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006531 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003411 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004399 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003398 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003944 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006868 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005229 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004460 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005325 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.003387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7646 %
Double Excitation Contribution (+/-): 0.1645 % / 1.0710 %
||T1||/||T2|| : 8.9411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.668095 |
| 6 3 | 2 1 | 34 | | 0.212967 |
| 7 2 | 1 1 | 17 | | -0.668095 |
| 7 2 | 2 1 | 18 | | -0.212967 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035585 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7627 %
Double Excitation Contribution (+/-): 0.9623 % / 89.2750 %
||T1||/||T2|| : 0.3289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | -0.227779 |
| 6 3 | 2 1 | 34 | | -0.101614 |
| 7 2 | 2 1 | 18 | | -0.101663 |
| 8 1 | 1 2 | 9 | | 0.136054 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.192699 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.606547 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.192701 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.606549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.062491
Printed all double excitations greater than 0.189987
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.869962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455357 12.390896
2 0.484021 13.170892
3 0.870704 23.693051
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.870704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455356 12.390859
2 0.484019 13.170837
3 0.870687 23.692589
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.453313965011020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2837 %
Double Excitation Contribution (+/-): 0.1317 % / 0.5846 %
||T1||/||T2|| : 11.7732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.662186 |
| 6 3 | 2 1 | 34 | | 0.231392 |
| 7 2 | 1 1 | 17 | | 0.662187 |
| 7 2 | 2 1 | 18 | | 0.231391 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003434 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004882 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003534 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004727 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003737 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004327 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005394 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006242 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005021 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003640 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004882 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003534 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004727 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003737 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004326 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003434 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006855 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.005394 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006242 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006063 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005021 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003640 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003862 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003944 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008803 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006177 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003939 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003875 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004273 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003891 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003481 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004594 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004300 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005117 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005459 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004002 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008669 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.003626 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.007453 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004888 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004047 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003741 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004827 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008881 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004924 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003742 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003931 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004561 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009099 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.004115 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005859 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004150 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003862 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003944 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008669 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003875 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.003626 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004594 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004300 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008803 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006177 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005117 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005459 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003939 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004002 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004273 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003891 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003481 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009099 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.004115 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004047 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003741 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004827 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008881 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004924 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003742 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003931 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004561 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005859 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.007453 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004888 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004150 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004090 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004821 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003636 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004084 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003990 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005216 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004459 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005317 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003646 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003389 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.003900 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006458 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005760 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004576 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003683 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005337 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003443 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004194 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005405 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005747 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004156 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006523 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003409 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004393 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003397 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003943 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010648 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006227 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004090 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004821 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003636 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004084 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006063 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005337 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003443 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010648 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006227 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003646 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003900 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006458 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005760 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004576 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003683 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003990 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004194 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005405 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005747 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004156 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006523 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003409 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004393 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003397 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003943 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006855 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005216 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004459 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005317 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.003385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7667 %
Double Excitation Contribution (+/-): 0.1642 % / 1.0691 %
||T1||/||T2|| : 8.9489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.668104 |
| 6 3 | 2 1 | 34 | | 0.212966 |
| 7 2 | 1 1 | 17 | | -0.668104 |
| 7 2 | 2 1 | 18 | | -0.212965 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035517 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9757 %
Double Excitation Contribution (+/-): 0.9593 % / 89.0650 %
||T1||/||T2|| : 0.3329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | -0.228875 |
| 6 3 | 2 1 | 34 | | -0.104995 |
| 7 2 | 2 1 | 18 | | -0.104976 |
| 8 1 | 1 2 | 9 | | 0.136139 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.192647 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.605756 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.192647 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.605756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.063169
Printed all double excitations greater than 0.189762
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456222 12.414441
2 0.485393 13.208224
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456220 12.414385
2 0.485391 13.208147
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.838610117565025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2926 %
Double Excitation Contribution (+/-): 0.1296 % / 0.5777 %
||T1||/||T2|| : 11.8477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.662127 |
| 6 3 | 2 1 | 34 | | 0.231590 |
| 7 2 | 1 1 | 17 | | 0.662127 |
| 7 2 | 2 1 | 18 | | 0.231590 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003414 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004881 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003533 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004696 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003731 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004315 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005349 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006217 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005010 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003644 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004881 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003533 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004696 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003731 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004315 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003414 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006678 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.005349 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006217 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006002 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005010 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003644 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003856 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003941 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008749 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006167 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003925 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003871 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004211 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003829 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003442 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004569 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004295 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005076 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005422 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003977 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008575 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.003598 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.007344 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004836 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004028 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003729 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004771 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008812 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004895 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003712 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003903 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004540 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009033 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.004094 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005846 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004127 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003856 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003941 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008575 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003871 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.003598 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004569 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004295 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008749 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006167 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005076 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005422 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003925 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003977 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004211 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003829 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003442 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009033 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.004094 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004028 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003729 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004771 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008812 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004895 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003712 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003903 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004540 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005846 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.007344 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004836 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004127 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004065 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004793 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003625 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004077 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004007 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005054 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004449 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005252 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003630 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003370 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.003768 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006303 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005698 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004532 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003659 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005329 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003462 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004105 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005357 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005708 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004073 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006420 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003391 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004336 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003378 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003935 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010428 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006204 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004065 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004793 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003625 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004077 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006002 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005329 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003462 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010428 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006204 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003630 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003768 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006303 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005698 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004532 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003659 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004007 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004105 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005357 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005708 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004073 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006420 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003391 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004336 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003378 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003935 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006678 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005054 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004449 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005252 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7972 %
Double Excitation Contribution (+/-): 0.1616 % / 1.0412 %
||T1||/||T2|| : 9.0630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.668137 |
| 6 3 | 2 1 | 34 | | 0.213201 |
| 7 2 | 1 1 | 17 | | -0.668137 |
| 7 2 | 2 1 | 18 | | -0.213201 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.034414 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.034414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021935
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456263 12.415554
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.867737392525541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2926 %
Double Excitation Contribution (+/-): 0.1296 % / 0.5777 %
||T1||/||T2|| : 11.8477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.662127 |
| 6 3 | 2 1 | 34 | | 0.231590 |
| 7 2 | 1 1 | 17 | | 0.662127 |
| 7 2 | 2 1 | 18 | | 0.231590 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003414 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004881 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003533 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004696 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003731 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004315 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005349 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006217 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005010 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003644 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004881 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003533 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004696 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003731 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004315 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003414 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006678 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.005349 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006217 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006002 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005010 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003644 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003856 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003941 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008749 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006167 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003925 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003871 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004211 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003829 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003442 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004569 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004295 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005076 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005422 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003977 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008575 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.003598 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.007344 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004836 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004028 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003729 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004771 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008812 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004895 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003712 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003903 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004540 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009033 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.004094 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005846 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004127 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003856 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003941 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008575 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003871 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.003598 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004569 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004295 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008749 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006167 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005076 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005422 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003925 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003977 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004211 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003829 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003442 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009033 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.004094 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004028 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003729 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004771 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008812 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004895 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003712 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003903 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004540 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005846 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.007344 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004836 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004127 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004065 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004793 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003625 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004077 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004007 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005054 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004449 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005252 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003630 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003370 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.003768 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006303 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005698 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004532 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003659 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005329 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003462 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004105 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005357 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005708 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004073 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006420 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003391 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004336 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003378 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003935 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010428 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006204 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004065 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004793 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003625 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004077 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006002 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005329 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003462 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010428 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006204 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003630 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003768 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006303 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005698 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004532 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003659 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004007 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004105 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005357 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005708 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004073 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006420 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003391 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004336 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003378 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003935 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006678 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005054 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004449 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005252 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003364
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9361523253
Total MP2 energy: -109.3046385074
Total CC2 energy: -109.3082487142
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6064266 | 16.50171 | 133095.263 | 95.09 |
| ^1Ag | 2 | 0.6842074 | 18.61823 | 150166.168 | 96.15 |
| ^1Ag | 3 | 0.7135918 | 19.41782 | 156615.299 | 93.55 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5611507 | 15.26969 | 123158.331 | 98.70 |
| ^3Ag | 2 | 0.6566336 | 17.86791 | 144114.414 | 98.70 |
| ^3Ag | 3 | 0.7055908 | 19.20010 | 154859.278 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5558306 | 15.12492 | 121990.725 | 94.66 |
| ^1B3u | 2 | 0.6352924 | 17.28718 | 139430.555 | 95.37 |
| ^1B3u | 3 | 0.6895523 | 18.76367 | 151339.242 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4606613 | 12.53523 | 101103.471 | 98.84 |
| ^3B3u | 2 | 0.6232519 | 16.95955 | 136787.986 | 98.55 |
| ^3B3u | 3 | 0.6801339 | 18.50739 | 149272.145 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5558306 | 15.12492 | 121990.725 | 94.66 |
| ^1B2u | 2 | 0.6352924 | 17.28718 | 139430.555 | 95.37 |
| ^1B2u | 3 | 0.6895523 | 18.76367 | 151339.242 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4606613 | 12.53523 | 101103.471 | 98.84 |
| ^3B2u | 2 | 0.6232519 | 16.95955 | 136787.986 | 98.55 |
| ^3B2u | 3 | 0.6801339 | 18.50739 | 149272.145 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7349885 | 20.00006 | 161311.333 | 96.99 |
| ^1B1g | 2 | 0.7396738 | 20.12755 | 162339.626 | 97.12 |
| ^1B1g | 3 | 0.9817598 | 26.71504 | 215471.358 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7271779 | 19.78752 | 159597.110 | 99.11 |
| ^3B1g | 2 | 0.7404477 | 20.14861 | 162509.486 | 99.03 |
| ^3B1g | 3 | 0.9718603 | 26.44566 | 213298.677 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5176614 | 14.08628 | 113613.539 | 97.79 |
| ^1B1u | 2 | 0.6020643 | 16.38300 | 132137.834 | 95.70 |
| ^1B1u | 3 | 0.6403940 | 17.42601 | 140550.237 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4266374 | 11.60939 | 93636.085 | 99.51 |
| ^3B1u | 2 | 0.4661728 | 12.68521 | 102313.104 | 99.48 |
| ^3B1u | 3 | 0.5852330 | 15.92500 | 128443.787 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4349957 | 11.83683 | 95470.514 | 95.77 |
| ^1B2g | 2 | 0.7135004 | 19.41533 | 156595.232 | 94.93 |
| ^1B2g | 3 | 0.7268549 | 19.77873 | 159526.199 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3840154 | 10.44959 | 84281.643 | 98.97 |
| ^3B2g | 2 | 0.7022516 | 19.10924 | 154126.400 | 98.60 |
| ^3B2g | 3 | 0.7249861 | 19.72788 | 159116.057 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4349957 | 11.83683 | 95470.514 | 95.77 |
| ^1B3g | 2 | 0.7135004 | 19.41533 | 156595.232 | 94.93 |
| ^1B3g | 3 | 0.7268549 | 19.77873 | 159526.199 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3840154 | 10.44959 | 84281.643 | 98.97 |
| ^3B3g | 2 | 0.7022516 | 19.10924 | 154126.400 | 98.60 |
| ^3B3g | 3 | 0.7249861 | 19.72788 | 159116.057 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5017209 | 13.65252 | 110114.999 | 98.11 |
| ^1Au | 2 | 0.5176613 | 14.08628 | 113613.528 | 97.79 |
| ^1Au | 3 | 0.9181208 | 24.98334 | 201504.215 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4661726 | 12.68520 | 102313.052 | 99.48 |
| ^3Au | 2 | 0.5014114 | 13.64410 | 110047.071 | 99.31 |
| ^3Au | 3 | 0.9066118 | 24.67016 | 198978.296 | 98.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7018220711
2 ^1Ag -108.6240413011
3 ^1Ag -108.5946568989
1 ^3Ag -108.7470980616
2 ^3Ag -108.6516151211
3 ^3Ag -108.6026579186
1 ^1B3u -108.7524180669
2 ^1B3u -108.6729563570
3 ^1B3u -108.6186963836
1 ^3B3u -108.8475873986
2 ^3B3u -108.6849967846
3 ^3B3u -108.6281147700
1 ^1B2u -108.7524180669
2 ^1B2u -108.6729563570
3 ^1B2u -108.6186963836
1 ^3B2u -108.8475873986
2 ^3B2u -108.6849967846
3 ^3B2u -108.6281147700
1 ^1B1g -108.5732601921
2 ^1B1g -108.5685749460
3 ^1B1g -108.3264889617
1 ^3B1g -108.5810707672
2 ^3B1g -108.5678010090
3 ^3B1g -108.3363884234
1 ^1B1u -108.7905873377
2 ^1B1u -108.7061844352
3 ^1B1u -108.6678547087
1 ^3B1u -108.8816113148
2 ^3B1u -108.8420759074
3 ^3B1u -108.7230157527
1 ^1B2g -108.8732530423
2 ^1B2g -108.5947483332
3 ^1B2g -108.5813938615
1 ^3B2g -108.9242332901
2 ^3B2g -108.6059971558
3 ^3B2g -108.5832626073
1 ^1B3g -108.8732530423
2 ^1B3g -108.5947483332
3 ^1B3g -108.5813938615
1 ^3B3g -108.9242332901
2 ^3B3g -108.6059971558
3 ^3B3g -108.5832626073
1 ^1Au -108.8065278575
2 ^1Au -108.7905873856
3 ^1Au -108.3901279487
1 ^3Au -108.8420761444
2 ^3Au -108.8068373603
3 ^3Au -108.4016368819
Total SCF energy: -108.9361523253
Total RSTAR energy: -109.3082487142
Total CCSD energy: -109.3078766671
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6108278 | 16.62147 | 134061.203 | 94.42 |
| ^1Ag | 2 | 0.6812419 | 18.53754 | 149515.321 | 94.66 |
| ^1Ag | 3 | 0.7263365 | 19.76462 | 159412.430 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5623973 | 15.30361 | 123431.946 | 98.65 |
| ^3Ag | 2 | 0.6566101 | 17.86727 | 144109.254 | 98.50 |
| ^3Ag | 3 | 0.7065984 | 19.22752 | 155080.417 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5478187 | 14.90690 | 120232.303 | 91.29 |
| ^1B3u | 2 | 0.6380939 | 17.36342 | 140045.417 | 94.63 |
| ^1B3u | 3 | 0.6831712 | 18.59003 | 149938.750 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4567053 | 12.42758 | 100235.218 | 98.52 |
| ^3B3u | 2 | 0.6247950 | 17.00154 | 137126.645 | 98.48 |
| ^3B3u | 3 | 0.6727523 | 18.30652 | 147652.069 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5478187 | 14.90690 | 120232.303 | 91.29 |
| ^1B2u | 2 | 0.6380939 | 17.36342 | 140045.417 | 94.63 |
| ^1B2u | 3 | 0.6831712 | 18.59003 | 149938.750 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4567053 | 12.42758 | 100235.218 | 98.52 |
| ^3B2u | 2 | 0.6247950 | 17.00154 | 137126.645 | 98.48 |
| ^3B2u | 3 | 0.6727523 | 18.30652 | 147652.069 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7265495 | 19.77042 | 159459.191 | 95.97 |
| ^1B1g | 2 | 0.7311922 | 19.89675 | 160478.144 | 96.14 |
| ^1B1g | 3 | 0.9397084 | 25.57077 | 206242.157 | 32.62 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7190067 | 19.56517 | 157803.724 | 98.88 |
| ^3B1g | 2 | 0.7317914 | 19.91306 | 160609.649 | 98.77 |
| ^3B1g | 3 | 0.9690672 | 26.36966 | 212685.661 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5073593 | 13.80595 | 111352.502 | 96.57 |
| ^1B1u | 2 | 0.6034025 | 16.41942 | 132431.539 | 95.05 |
| ^1B1u | 3 | 0.6444133 | 17.53538 | 141432.381 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4153490 | 11.30222 | 91158.568 | 99.41 |
| ^3B1u | 2 | 0.4576293 | 12.45273 | 100438.019 | 99.37 |
| ^3B1u | 3 | 0.5864096 | 15.95702 | 128702.020 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4334065 | 11.79359 | 95121.723 | 94.49 |
| ^1B2g | 2 | 0.7144993 | 19.44251 | 156814.465 | 93.56 |
| ^1B2g | 3 | 0.7221855 | 19.65167 | 158501.392 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3818635 | 10.39103 | 83809.351 | 98.81 |
| ^3B2g | 2 | 0.7006845 | 19.06660 | 153782.480 | 98.42 |
| ^3B2g | 3 | 0.7201955 | 19.59752 | 158064.634 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4334065 | 11.79359 | 95121.723 | 94.49 |
| ^1B3g | 2 | 0.7144993 | 19.44251 | 156814.465 | 93.56 |
| ^1B3g | 3 | 0.7221855 | 19.65167 | 158501.392 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3818635 | 10.39103 | 83809.351 | 98.81 |
| ^3B3g | 2 | 0.7006845 | 19.06660 | 153782.480 | 98.42 |
| ^3B3g | 3 | 0.7201955 | 19.59752 | 158064.634 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4946642 | 13.46050 | 108566.233 | 97.54 |
| ^1Au | 2 | 0.5073594 | 13.80595 | 111352.510 | 96.57 |
| ^1Au | 3 | 0.9103373 | 24.77154 | 199795.944 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4576292 | 12.45272 | 100437.997 | 99.37 |
| ^3Au | 2 | 0.4898706 | 13.33006 | 107514.166 | 99.00 |
| ^3Au | 3 | 0.8983719 | 24.44594 | 197169.836 | 98.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6970488771
2 ^1Ag -108.6266347340
3 ^1Ag -108.5815401880
1 ^3Ag -108.7454793332
2 ^3Ag -108.6512665865
3 ^3Ag -108.6012782909
1 ^1B3u -108.7600579823
2 ^1B3u -108.6697827891
3 ^1B3u -108.6247054477
1 ^3B3u -108.8511714051
2 ^3B3u -108.6830816955
3 ^3B3u -108.6351243354
1 ^1B2u -108.7600579823
2 ^1B2u -108.6697827891
3 ^1B2u -108.6247054477
1 ^3B2u -108.8511714051
2 ^3B2u -108.6830816955
3 ^3B2u -108.6351243354
1 ^1B1g -108.5813271255
2 ^1B1g -108.5766844350
3 ^1B1g -108.3681682500
1 ^3B1g -108.5888699905
2 ^3B1g -108.5760852559
3 ^3B1g -108.3388094821
1 ^1B1u -108.8005173330
2 ^1B1u -108.7044741726
3 ^1B1u -108.6634633184
1 ^3B1u -108.8925276663
2 ^3B1u -108.8502473777
3 ^3B1u -108.7214671092
1 ^1B2g -108.8744702030
2 ^1B2g -108.5933773839
3 ^1B2g -108.5856911786
1 ^3B2g -108.9260131620
2 ^3B2g -108.6071921238
3 ^3B2g -108.5876811955
1 ^1B3g -108.8744702030
2 ^1B3g -108.5933773839
3 ^1B3g -108.5856911786
1 ^3B3g -108.9260131620
2 ^3B3g -108.6071921238
3 ^3B3g -108.5876811955
1 ^1Au -108.8132125097
2 ^1Au -108.8005172936
3 ^1Au -108.3975393540
1 ^3Au -108.8502474776
2 ^3Au -108.8180060759
3 ^3Au -108.4095047860
Total SCF energy: -108.9361523253
Total RSTAR energy: -109.3078766671
Total CC3 energy: -109.3240006211
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6067513 | 16.51054 | 133166.510 | 92.73 |
| ^1Ag | 2 | 0.6777452 | 18.44239 | 148747.884 | 93.29 |
| ^1Ag | 3 | 0.7228165 | 19.66884 | 158639.882 | 90.03 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5591454 | 15.21512 | 122718.229 | 98.29 |
| ^3Ag | 2 | 0.6542286 | 17.80247 | 143586.575 | 98.06 |
| ^3Ag | 3 | 0.7006288 | 19.06508 | 153770.243 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5440118 | 14.80331 | 119396.793 | 87.98 |
| ^1B3u | 2 | 0.6349276 | 17.27726 | 139350.491 | 93.08 |
| ^1B3u | 3 | 0.6750818 | 18.36991 | 148163.326 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4560095 | 12.40865 | 100082.521 | 98.09 |
| ^3B3u | 2 | 0.6221747 | 16.93023 | 136551.561 | 98.05 |
| ^3B3u | 3 | 0.6658593 | 18.11895 | 146139.217 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5440118 | 14.80331 | 119396.793 | 87.98 |
| ^1B2u | 2 | 0.6349276 | 17.27726 | 139350.491 | 93.08 |
| ^1B2u | 3 | 0.6750818 | 18.36991 | 148163.326 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4560095 | 12.40865 | 100082.521 | 98.09 |
| ^3B2u | 2 | 0.6221747 | 16.93023 | 136551.561 | 98.05 |
| ^3B2u | 3 | 0.6658593 | 18.11895 | 146139.217 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7193586 | 19.57474 | 157880.961 | 94.95 |
| ^1B1g | 2 | 0.7238003 | 19.69561 | 158855.796 | 95.07 |
| ^1B1g | 3 | 0.8429545 | 22.93796 | 185007.124 | 3.76 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7122649 | 19.38171 | 156324.067 | 98.56 |
| ^3B1g | 2 | 0.7246275 | 19.71812 | 159037.345 | 98.42 |
| ^3B1g | 3 | 0.8217381 | 22.36063 | 180350.656 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5029534 | 13.68606 | 110385.507 | 95.98 |
| ^1B1u | 2 | 0.5986941 | 16.29129 | 131398.162 | 93.94 |
| ^1B1u | 3 | 0.6380432 | 17.36204 | 140034.299 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4153063 | 11.30106 | 91149.200 | 99.33 |
| ^3B1u | 2 | 0.4562755 | 12.41589 | 100140.903 | 99.29 |
| ^3B1u | 3 | 0.5829452 | 15.86274 | 127941.674 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4315372 | 11.74272 | 94711.463 | 93.13 |
| ^1B2g | 2 | 0.7127289 | 19.39434 | 156425.919 | 91.29 |
| ^1B2g | 3 | 0.7137608 | 19.42242 | 156652.389 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3802609 | 10.34743 | 83457.618 | 98.55 |
| ^3B2g | 2 | 0.6973531 | 18.97594 | 153051.304 | 98.04 |
| ^3B2g | 3 | 0.7142167 | 19.43482 | 156752.436 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4315372 | 11.74272 | 94711.463 | 93.13 |
| ^1B3g | 2 | 0.7127289 | 19.39434 | 156425.919 | 91.29 |
| ^1B3g | 3 | 0.7137608 | 19.42242 | 156652.389 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3802609 | 10.34743 | 83457.618 | 98.55 |
| ^3B3g | 2 | 0.6973531 | 18.97594 | 153051.304 | 98.04 |
| ^3B3g | 3 | 0.7142167 | 19.43482 | 156752.436 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4914880 | 13.37407 | 107869.136 | 97.30 |
| ^1Au | 2 | 0.5029540 | 13.68607 | 110385.638 | 95.98 |
| ^1Au | 3 | 0.9013893 | 24.52805 | 197832.086 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4562632 | 12.41555 | 100138.203 | 99.29 |
| ^3Au | 2 | 0.4853905 | 13.20815 | 106530.901 | 98.80 |
| ^3Au | 3 | 0.8706867 | 23.69259 | 191093.631 | 9.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7172493506
2 ^1Ag -108.6462553892
3 ^1Ag -108.6011841271
1 ^3Ag -108.7648552213
2 ^3Ag -108.6697720410
3 ^3Ag -108.6233718359
1 ^1B3u -108.7799887992
2 ^1B3u -108.6890730584
3 ^1B3u -108.6489188292
1 ^3B3u -108.8679910982
2 ^3B3u -108.7018259232
3 ^3B3u -108.6581413487
1 ^1B2u -108.7799887992
2 ^1B2u -108.6890730584
3 ^1B2u -108.6489188292
1 ^3B2u -108.8679910982
2 ^3B2u -108.7018259232
3 ^3B2u -108.6581413487
1 ^1B1g -108.6046420269
2 ^1B1g -108.6002003507
3 ^1B1g -108.4810461321
1 ^3B1g -108.6117357554
2 ^3B1g -108.5993731546
3 ^3B1g -108.5022625637
1 ^1B1u -108.8210472414
2 ^1B1u -108.7253065357
3 ^1B1u -108.6859574016
1 ^3B1u -108.9086943060
2 ^3B1u -108.8677250886
3 ^3B1u -108.7410554574
1 ^1B2g -108.8924634414
2 ^1B2g -108.6112716853
3 ^1B2g -108.6102398129
1 ^3B2g -108.9437397312
2 ^3B2g -108.6266475648
3 ^3B2g -108.6097839631
1 ^1B3g -108.8924634414
2 ^1B3g -108.6112716853
3 ^1B3g -108.6102398129
1 ^3B3g -108.9437397312
2 ^3B3g -108.6266475648
3 ^3B3g -108.6097839631
1 ^1Au -108.8325126685
2 ^1Au -108.8210466433
3 ^1Au -108.4226113059
1 ^3Au -108.8677373925
2 ^3Au -108.8386101176
3 ^3Au -108.4533139650
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 37543.511 9479.437
Date and time (Linux) : Fri Jan 24 21:15:12 2020
Host name : nazare051.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 25 minutes 47 seconds
Total wall time used in DALTON: 2 hours 38 minutes 0 seconds
Date and time (Linux) : Fri Jan 24 21:15:12 2020
Host name : nazare051.cluster
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