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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-17.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Fri Jan 24 18:36:37 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 1.700
*******************************************************************
*********** 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 0.85000000 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 0.8500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
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: 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.666221 0.000000 1.000000 0.000000
IC 5.666221 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89191.55 MHz ( 2.975110 cm-1)
@ Nuclear repulsion energy : 28.823529411765 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 2.43 seconds
Total CPU time used in HERMIT: 2.63 seconds
Total wall time used in HERMIT: 0.67 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
-15.760481 -1.421138 -0.420211
Huckel EHT eigenvalues for symmetry : 2
-0.690547
Huckel EHT eigenvalues for symmetry : 3
-0.690547
Huckel EHT eigenvalues for symmetry : 5
-15.721228 -0.794022 -0.160519
Huckel EHT eigenvalues for symmetry : 6
-0.326853
Huckel EHT eigenvalues for symmetry : 7
-0.326853
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 18:36:38 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 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -108.288178592 4.19D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.996800
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.817965403 9.99D-01 -5.30D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.972076
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.848717271 1.60D-01 -3.08D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983226
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.850618273 3.57D-02 -1.90D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982732
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.850732907 4.30D-03 -1.15D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982976
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.850734990 4.62D-04 -2.08D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982968
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.850735010 6.92D-05 -2.00D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982973
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.850735011 1.03D-05 -5.72D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982973
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.850735011 7.74D-07 -1.23D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.850735010839 7.74D-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 -15.61020492 -1.61157146 -0.65013040 0.29446835 0.38916979
0.77152769 1.07055180 1.23551555 1.63554151 2.54309320
2.60136983 3.04811347 3.08070909 3.44053298 5.00048723
6.66250456 6.80350939 7.27105462 7.41799896 8.87330312
9.03500504 9.17877326 9.32720160
2 B3u -0.71663921 0.33306464 1.11307064 1.30612947 2.44296710
2.77568964 3.13179782 3.82035999 6.81874141 7.32098621
8.53987508 8.68412231 8.76067658 10.72887716 12.90123134
26.09687678
3 B2u -0.71663921 0.33306464 1.11307064 1.30612947 2.44296710
2.77568964 3.13179782 3.82035999 6.81874141 7.32098621
8.53987508 8.68412231 8.76067658 10.72887716 12.90123134
26.09687678
4 B1g 0.77152769 2.54309320 3.08070909 6.80350939 7.41799896
8.87330312 9.17877326 10.40597399
5 B1u -15.59518475 -0.70896068 0.27931940 0.61024184 0.98592916
1.16840569 1.40656770 1.90242314 2.67170687 3.02268840
3.49705327 3.61664571 4.05907930 4.62137498 6.51829194
7.32265342 7.56618734 8.14698757 8.61991042 9.78061842
10.03955458 11.68416913
6 B2g 0.24381366 0.57317218 1.36104180 1.82356740 2.99204596
3.05981697 3.51707377 5.39469170 7.88053098 8.61807566
8.89878281 9.21154678 10.28440112 14.15770698 19.39236801
27.36098158
7 B3g 0.24381366 0.57317218 1.36104180 1.82356740 2.99204596
3.05981697 3.51707377 5.39469170 7.88053098 8.61807566
8.89878281 9.21154678 10.28440112 14.15770698 19.39236801
27.36098158
8 Au 1.16840569 3.02268840 4.05907930 7.56618734 8.14698757
9.78061842 11.72263962 13.10289757
E(LUMO) : 0.24381366 au (symmetry 7)
- E(HOMO) : -0.65013040 au (symmetry 1)
------------------------------------------
gap : 0.89394407 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.562 0.298
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.850735010839
@ Nuclear repulsion: 28.823529411765
@ Electronic energy: -137.674264422603
@ Final gradient norm: 0.000000774279
Date and time (Linux) : Fri Jan 24 18:36:38 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 0.7085 -0.0175 0.0040 0.0933 -0.0120 0.0000 -0.1395
2 N :s 0.0126 0.7053 0.2082 0.1286 0.0051 0.0000 -0.8827
3 N :s -0.0001 -0.0024 -0.0247 -0.8373 0.5305 0.0000 2.3069
4 N :s -0.0037 -0.1455 0.0761 -0.1471 0.2703 -0.0000 -0.3285
5 N :s -0.0041 -0.1596 0.2257 3.1104 -0.5913 -0.0000 -3.0105
6 N :pz -0.0101 -0.4784 0.7365 -0.1954 -0.1491 0.0000 0.1729
7 N :pz 0.0030 0.0102 -0.0027 0.2440 0.3582 0.0000 -0.0167
8 N :pz 0.0052 0.1820 -0.1536 -1.0202 -1.8065 0.0000 -0.7562
9 N :pz 0.0024 0.1062 -0.0834 0.1501 2.2074 0.0000 1.8818
10 N :dxx -0.0007 -0.0013 0.0016 -0.0312 0.0085 -0.0801 0.0630
11 N :dyy -0.0007 -0.0013 0.0016 -0.0312 0.0085 0.0801 0.0630
12 N :dzz -0.0002 0.0093 -0.0068 -0.0270 -0.0022 0.0000 -0.0053
13 N :dxx -0.0007 -0.0077 0.0055 -0.0542 0.0121 0.3506 0.1142
14 N :dyy -0.0007 -0.0077 0.0055 -0.0542 0.0121 -0.3506 0.1142
15 N :dzz 0.0007 0.0081 -0.0081 -0.0837 0.1078 -0.0000 0.3650
16 N :dxx -0.0001 -0.0011 -0.0099 -0.5833 0.2739 -0.3155 1.2664
17 N :dyy -0.0001 -0.0011 -0.0099 -0.5833 0.2739 0.3155 1.2664
18 N :dzz 0.0000 0.0040 -0.0127 -0.5904 -0.1364 0.0000 -0.1817
19 N :fxxz 0.0001 0.0003 -0.0012 0.0077 0.0142 0.0024 0.0061
20 N :fyyz 0.0001 0.0003 -0.0012 0.0077 0.0142 -0.0024 0.0061
21 N :fzzz -0.0002 -0.0023 0.0015 0.0055 0.0102 -0.0000 0.0080
22 N :fxxz -0.0001 -0.0058 0.0052 0.1125 0.1826 -0.0013 0.0344
23 N :fyyz -0.0001 -0.0058 0.0052 0.1125 0.1826 0.0013 0.0344
24 N :fzzz -0.0002 -0.0073 0.0061 0.1059 0.2620 -0.0000 0.2669
25 N :g500 -0.0000 0.0003 -0.0003 -0.0096 0.0053 -0.0336 0.0243
26 N :g500 -0.0001 0.0007 -0.0006 -0.0192 0.0106 -0.0000 0.0487
27 N :g500 -0.0002 0.0007 -0.0001 -0.0167 0.0012 -0.0355 0.0188
28 N :g500 -0.0000 0.0003 -0.0003 -0.0096 0.0053 0.0336 0.0243
29 N :g500 -0.0002 0.0007 -0.0001 -0.0167 0.0012 0.0355 0.0188
30 N :g500 -0.0001 0.0009 -0.0008 -0.0052 -0.0080 0.0000 -0.0233
Orbital 8 9 10 11 12 13
1 N :s 0.1897 0.0562 -0.0000 0.2003 0.3700 -0.0000
2 N :s 1.0820 0.2635 -0.0000 0.5024 0.8889 -0.0000
3 N :s -0.8871 0.8590 -0.0000 -5.3284 -3.0768 -0.0000
4 N :s 2.7589 5.1304 0.0000 5.3632 6.7707 0.0000
5 N :s 2.0119 -0.9800 0.0000 2.2274 2.0237 0.0000
6 N :pz 0.5030 -0.3752 0.0000 0.0752 -0.3591 0.0000
7 N :pz 0.2973 -4.5065 -0.0000 -0.8058 0.1051 0.0000
8 N :pz -1.7814 17.2328 0.0000 4.6935 -1.5712 -0.0000
9 N :pz 1.2196 0.7584 -0.0000 -1.5123 0.7246 0.0000
10 N :dxx -0.0463 -0.0036 0.1491 -0.0967 -0.1342 0.1205
11 N :dyy -0.0463 -0.0036 -0.1491 -0.0967 -0.1342 -0.1205
12 N :dzz -0.0862 -0.0990 -0.0000 -0.0353 -0.1786 -0.0000
13 N :dxx -0.1004 -0.1062 -0.9844 -0.2351 -0.3241 -0.8583
14 N :dyy -0.1004 -0.1062 0.9844 -0.2351 -0.3241 0.8583
15 N :dzz 0.0904 0.7389 0.0000 -0.8907 0.0949 0.0000
16 N :dxx -0.5183 0.6568 0.2397 -1.2828 -0.8522 0.1525
17 N :dyy -0.5183 0.6568 -0.2397 -1.2828 -0.8522 -0.1525
18 N :dzz -1.8546 -2.9649 -0.0000 0.0361 -1.8273 -0.0000
19 N :fxxz 0.0171 -0.0809 -0.0152 -0.0437 0.0282 0.0342
20 N :fyyz 0.0171 -0.0809 0.0152 -0.0437 0.0282 -0.0342
21 N :fzzz 0.0158 -0.0533 0.0000 -0.0327 0.0326 0.0000
22 N :fxxz 0.1943 -1.8191 0.1848 -0.5099 0.2509 -0.2946
23 N :fyyz 0.1943 -1.8191 -0.1848 -0.5099 0.2509 0.2946
24 N :fzzz 0.3739 -1.4250 -0.0000 -1.0756 0.5947 0.0000
25 N :g500 -0.0113 0.0080 0.0735 -0.0480 -0.0363 0.0554
26 N :g500 -0.0226 0.0160 0.0000 -0.0960 -0.0726 0.0000
27 N :g500 -0.0401 -0.0390 0.0794 -0.0372 -0.1024 0.0533
28 N :g500 -0.0113 0.0080 -0.0735 -0.0480 -0.0363 -0.0554
29 N :g500 -0.0401 -0.0390 -0.0794 -0.0372 -0.1024 -0.0533
30 N :g500 -0.0441 -0.1143 -0.0000 0.0445 -0.0966 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6823 -0.2557 0.0601 0.6865 -0.0000 0.1654 -0.6703
2 N :px -0.0151 0.6942 0.6120 2.0247 0.0000 0.4505 1.9970
3 N :px -0.0553 -3.0329 -3.0043 -8.2815 0.0000 -2.5049 -8.6232
4 N :px -0.0769 1.0720 0.4245 0.6952 0.0000 0.1982 0.7496
5 N :dxz -0.0104 0.0058 -0.1655 0.0538 0.0000 -0.2833 0.0352
6 N :dxz -0.0359 0.0162 0.7880 -0.3805 -0.0000 2.3682 -0.2209
7 N :dxz -0.0243 0.0076 -1.0032 0.2993 0.0000 -0.9476 0.2163
8 N :fxxx 0.0001 0.0190 0.0145 0.0496 0.0145 0.0137 0.0706
9 N :fxyy 0.0001 0.0190 0.0145 0.0496 -0.0436 0.0137 0.0706
10 N :fxzz 0.0041 0.0184 0.0061 0.0622 -0.0000 -0.0244 0.0898
11 N :fxxx -0.0007 0.3330 0.2767 0.9562 -0.1300 0.2223 1.3069
12 N :fxyy -0.0007 0.3330 0.2767 0.9562 0.3900 0.2223 1.3069
13 N :fxzz 0.0046 0.3300 0.3653 0.9365 -0.0000 0.5417 1.0732
14 N :g500 0.0007 0.0013 -0.0636 0.0312 -0.0017 -0.1346 0.0131
15 N :g500 0.0007 0.0013 -0.0636 0.0312 0.0051 -0.1346 0.0131
16 N :g500 -0.0004 0.0010 -0.0847 0.0356 0.0000 -0.2002 0.0254
Orbital 8 9 10 11
1 N :px 0.2864 -0.0000 0.2023 2.1875
2 N :px 0.8670 0.0000 -0.2948 -0.8918
3 N :px -0.7828 0.0000 2.1958 -1.9462
4 N :px -0.0888 0.0000 -0.2196 -0.4557
5 N :dxz 0.0602 0.0000 1.5431 -0.3465
6 N :dxz -0.4420 0.0000 -6.7489 2.8169
7 N :dxz 0.7314 0.0000 0.8549 -0.5423
8 N :fxxx -0.0073 0.0227 0.0109 0.0085
9 N :fxyy -0.0073 -0.0681 0.0109 0.0085
10 N :fxzz 0.0809 -0.0000 0.0050 -0.5053
11 N :fxxx 0.3030 -0.0297 -0.2644 0.0159
12 N :fxyy 0.3030 0.0891 -0.2644 0.0159
13 N :fxzz -0.7869 -0.0000 -0.5241 0.6996
14 N :g500 0.0142 -0.1218 0.5408 -0.2401
15 N :g500 0.0142 0.3654 0.5408 -0.2401
16 N :g500 0.0595 -0.0000 0.8876 -0.4247
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6823 -0.2557 0.0601 0.6865 -0.0000 0.1654 -0.6703
2 N :py -0.0151 0.6942 0.6120 2.0247 0.0000 0.4505 1.9970
3 N :py -0.0553 -3.0329 -3.0043 -8.2815 0.0000 -2.5049 -8.6232
4 N :py -0.0769 1.0720 0.4245 0.6952 0.0000 0.1982 0.7496
5 N :dyz -0.0104 0.0058 -0.1655 0.0538 -0.0000 -0.2833 0.0352
6 N :dyz -0.0359 0.0162 0.7880 -0.3805 0.0000 2.3682 -0.2209
7 N :dyz -0.0243 0.0076 -1.0032 0.2993 -0.0000 -0.9476 0.2163
8 N :fxxy 0.0001 0.0190 0.0145 0.0496 -0.0436 0.0137 0.0706
9 N :fyyy 0.0001 0.0190 0.0145 0.0496 0.0145 0.0137 0.0706
10 N :fyzz 0.0041 0.0184 0.0061 0.0622 -0.0000 -0.0244 0.0898
11 N :fxxy -0.0007 0.3330 0.2767 0.9562 0.3900 0.2223 1.3069
12 N :fyyy -0.0007 0.3330 0.2767 0.9562 -0.1300 0.2223 1.3069
13 N :fyzz 0.0046 0.3300 0.3653 0.9365 -0.0000 0.5417 1.0732
14 N :g500 0.0007 0.0013 -0.0636 0.0312 0.0051 -0.1346 0.0131
15 N :g500 0.0007 0.0013 -0.0636 0.0312 -0.0017 -0.1346 0.0131
16 N :g500 -0.0004 0.0010 -0.0847 0.0356 -0.0000 -0.2002 0.0254
Orbital 8 9 10 11
1 N :py 0.2864 -0.0000 0.2023 2.1875
2 N :py 0.8670 0.0000 -0.2948 -0.8918
3 N :py -0.7828 0.0000 2.1958 -1.9462
4 N :py -0.0888 0.0000 -0.2196 -0.4557
5 N :dyz 0.0602 0.0000 1.5431 -0.3465
6 N :dyz -0.4420 -0.0000 -6.7489 2.8169
7 N :dyz 0.7314 0.0000 0.8549 -0.5423
8 N :fxxy -0.0073 -0.0681 0.0109 0.0085
9 N :fyyy -0.0073 0.0227 0.0109 0.0085
10 N :fyzz 0.0809 0.0000 0.0050 -0.5053
11 N :fxxy 0.3030 0.0891 -0.2644 0.0159
12 N :fyyy 0.3030 -0.0297 -0.2644 0.0159
13 N :fyzz -0.7869 -0.0000 -0.5241 0.6996
14 N :g500 0.0142 0.3654 0.5408 -0.2401
15 N :g500 0.0142 -0.1218 0.5408 -0.2401
16 N :g500 0.0595 0.0000 0.8876 -0.4247
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1602 -0.2982 -0.2410 0.0000 1.0022 1.9458 1.5072
2 N :dxy -0.7013 1.9688 1.7165 -0.0000 -4.2773 -7.5613 -5.6604
3 N :dxy 0.6309 -0.4793 -0.3050 0.0000 0.3684 0.5350 0.3750
4 N :fxyz -0.0049 0.0305 -0.0683 0.0000 -0.3641 0.5706 -0.4788
5 N :fxyz 0.0026 -0.3695 0.5892 -0.0000 0.1413 -0.3469 0.2387
6 N :g500 0.0671 -0.1471 -0.1109 -0.1923 0.3818 0.7520 0.6660
7 N :g500 0.0671 -0.1471 -0.1109 0.1923 0.3818 0.7520 0.6660
8 N :g500 0.0709 -0.1588 -0.1067 0.0000 0.7073 0.8686 0.2232
Orbital 8
1 N :dxy -1.9282
2 N :dxy 12.4710
3 N :dxy -0.6231
4 N :fxyz -0.0687
5 N :fxyz 0.0504
6 N :g500 -1.4054
7 N :g500 -1.4054
8 N :g500 -1.3654
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7094 -0.0030 0.0207 -0.0948 -0.0286 -0.0000 -0.1405
2 N :s 0.0098 0.5883 0.2921 -0.2533 0.2396 -0.0000 -0.6742
3 N :s 0.0010 0.0051 0.2225 1.6362 -0.5990 -0.0000 3.0047
4 N :s -0.0002 0.0448 9.4033 7.9136 -23.2146 -0.0000 15.0563
5 N :s -0.0044 -0.0035 14.0685 -38.1142 -14.9194 -0.0000 -28.1297
6 N :pz -0.0073 0.3715 0.1008 0.1162 0.0527 0.0000 -0.6110
7 N :pz 0.0039 0.0010 0.6345 0.4972 -1.4815 -0.0000 1.3444
8 N :pz -0.0011 -0.0698 -9.5184 -4.7545 22.7399 0.0000 -15.1236
9 N :pz 0.0019 -0.0051 -5.4920 8.9985 5.3839 0.0000 5.5758
10 N :dxx -0.0007 0.0019 -0.0048 0.0396 0.0153 0.0715 0.0663
11 N :dyy -0.0007 0.0019 -0.0048 0.0396 0.0153 -0.0715 0.0663
12 N :dzz -0.0003 0.0007 -0.0258 0.0130 0.0482 0.0000 -0.0161
13 N :dxx -0.0002 0.0012 -0.0469 0.0571 0.1198 -0.3147 0.0757
14 N :dyy -0.0002 0.0012 -0.0469 0.0571 0.1198 0.3147 0.0757
15 N :dzz -0.0003 0.0015 0.5384 0.5223 -1.2921 -0.0000 1.3054
16 N :dxx 0.0002 0.0106 0.0629 1.9644 -0.2603 0.7104 2.9390
17 N :dyy 0.0002 0.0106 0.0629 1.9644 -0.2603 -0.7104 2.9390
18 N :dzz 0.0006 0.0078 1.5802 2.2478 -4.0533 -0.0000 3.9253
19 N :fxxz -0.0000 0.0006 0.0168 0.0129 -0.0389 0.0050 0.0374
20 N :fyyz -0.0000 0.0006 0.0168 0.0129 -0.0389 -0.0050 0.0374
21 N :fzzz -0.0001 0.0000 -0.0161 -0.0132 0.0376 0.0000 -0.0343
22 N :fxxz 0.0004 0.0052 0.4825 0.3190 -1.1355 -0.1004 0.9250
23 N :fyyz 0.0004 0.0052 0.4825 0.3190 -1.1355 0.1004 0.9250
24 N :fzzz 0.0003 0.0043 0.3261 0.2544 -0.7600 -0.0000 0.7020
25 N :g500 -0.0001 0.0003 -0.0017 0.0153 0.0040 0.0283 0.0252
26 N :g500 -0.0002 0.0006 -0.0033 0.0306 0.0079 0.0000 0.0504
27 N :g500 -0.0001 0.0003 -0.0188 0.0110 0.0399 0.0434 0.0019
28 N :g500 -0.0001 0.0003 -0.0017 0.0153 0.0040 -0.0283 0.0252
29 N :g500 -0.0001 0.0003 -0.0188 0.0110 0.0399 -0.0434 0.0019
30 N :g500 -0.0000 0.0002 -0.0071 0.0001 0.0134 0.0000 -0.0081
Orbital 8 9 10 11 12
1 N :s -0.1883 -0.0802 0.0000 -0.3383 -0.0234
2 N :s -1.3161 -0.2682 0.0000 -0.5883 -0.1486
3 N :s 1.7443 4.4628 0.0000 7.5603 2.4965
4 N :s -27.5919 40.0070 0.0000 -25.4915 -2.7442
5 N :s -26.7627 -5.6174 -0.0000 -27.1860 5.1013
6 N :pz 0.5233 0.9850 -0.0000 -0.4866 -0.0717
7 N :pz -1.2914 4.3381 0.0000 0.1021 0.3576
8 N :pz 24.7187 -49.1695 -0.0000 11.0221 -4.5568
9 N :pz 6.9191 -0.7567 -0.0000 6.0726 -1.2274
10 N :dxx 0.0551 0.0431 -0.1018 0.1814 -0.0130
11 N :dyy 0.0551 0.0431 0.1018 0.1814 -0.0130
12 N :dzz 0.1022 -0.0744 -0.0000 0.1196 0.0773
13 N :dxx 0.2333 -0.0950 0.7076 0.5835 0.2819
14 N :dyy 0.2333 -0.0950 -0.7076 0.5835 0.2819
15 N :dzz -0.9337 3.4792 0.0000 0.5824 0.1491
16 N :dxx 1.4712 2.5771 -0.6967 3.0247 -0.2362
17 N :dyy 1.4712 2.5771 0.6967 3.0247 -0.2362
18 N :dzz -2.7691 7.5235 0.0000 0.3725 0.5499
19 N :fxxz -0.0329 0.1062 -0.0159 0.0004 -0.0014
20 N :fyyz -0.0329 0.1062 0.0159 0.0004 -0.0014
21 N :fzzz 0.0312 -0.0953 -0.0000 0.0100 0.0401
22 N :fxxz -1.0472 3.0224 0.5766 -0.0122 1.2863
23 N :fyyz -1.0472 3.0224 -0.5766 -0.0122 1.2863
24 N :fzzz -0.6689 2.1695 0.0000 0.1409 0.2344
25 N :g500 0.0249 0.0200 -0.0484 0.0726 -0.0040
26 N :g500 0.0498 0.0399 -0.0000 0.1451 -0.0080
27 N :g500 0.0677 -0.0528 -0.1084 0.1026 -0.0042
28 N :g500 0.0249 0.0200 0.0484 0.0726 -0.0040
29 N :g500 0.0677 -0.0528 0.1084 0.1026 -0.0042
30 N :g500 0.0209 -0.0239 -0.0000 0.0257 0.0510
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.4757 -0.5915 -0.5688 -0.5664 0.4977 -0.0000 0.5868
2 N :px 0.2391 0.7995 0.1930 -4.4424 -1.5474 -0.0000 -3.7804
3 N :px -0.8092 -2.8452 -5.7375 23.4476 0.2577 0.0000 21.2337
4 N :px 1.3978 2.7149 -2.2922 -0.3458 -1.9008 -0.0000 -0.4474
5 N :dxz -0.0012 -0.0337 0.0514 0.0317 0.0944 0.0000 -0.0260
6 N :dxz 0.0388 0.0892 0.2716 -0.9451 0.0951 -0.0000 -0.5535
7 N :dxz -0.1659 -0.6851 4.1512 -4.1228 2.9736 -0.0000 -3.3087
8 N :fxxx 0.0070 0.0203 -0.0009 -0.0970 -0.0473 0.0174 -0.1033
9 N :fxyy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 -0.0523 -0.1033
10 N :fxzz 0.0041 0.0148 -0.0347 0.0056 -0.0859 0.0000 -0.0388
11 N :fxxx 0.1065 0.3398 0.1876 -2.0650 -0.5139 -0.1944 -2.2681
12 N :fxyy 0.1065 0.3398 0.1876 -2.0650 -0.5139 0.5831 -2.2681
13 N :fxzz 0.1320 0.4333 -0.4100 -1.4102 -1.6832 -0.0000 -1.2351
14 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 0.0045 -0.0053
15 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 -0.0136 -0.0053
16 N :g500 -0.0050 -0.0185 0.0780 -0.0595 0.1404 0.0000 -0.0827
Orbital 8 9 10
1 N :px -0.6402 -1.9582 0.0000
2 N :px -1.6138 -0.7913 -0.0000
3 N :px -0.1396 1.1491 0.0000
4 N :px -0.9519 -0.0900 -0.0000
5 N :dxz 0.3570 -0.1289 -0.0000
6 N :dxz 1.0009 2.4403 0.0000
7 N :dxz 2.3462 1.1726 -0.0000
8 N :fxxx -0.0427 0.0085 0.0774
9 N :fxyy -0.0427 0.0085 -0.2323
10 N :fxzz -0.0906 -0.2757 0.0000
11 N :fxxx -0.3952 -0.2741 -0.1111
12 N :fxyy -0.3952 -0.2741 0.3334
13 N :fxzz -1.7718 -1.1339 -0.0000
14 N :g500 0.1952 -0.2589 0.1785
15 N :g500 0.1952 -0.2589 -0.5354
16 N :g500 0.2797 0.2964 -0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.4757 -0.5915 -0.5688 -0.5664 0.4977 0.0000 0.5868
2 N :py 0.2391 0.7995 0.1930 -4.4424 -1.5474 -0.0000 -3.7804
3 N :py -0.8092 -2.8452 -5.7375 23.4476 0.2577 0.0000 21.2337
4 N :py 1.3978 2.7149 -2.2922 -0.3458 -1.9008 0.0000 -0.4474
5 N :dyz -0.0012 -0.0337 0.0514 0.0317 0.0944 0.0000 -0.0260
6 N :dyz 0.0388 0.0892 0.2716 -0.9451 0.0951 -0.0000 -0.5535
7 N :dyz -0.1659 -0.6851 4.1512 -4.1228 2.9736 -0.0000 -3.3087
8 N :fxxy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 -0.0523 -0.1033
9 N :fyyy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 0.0174 -0.1033
10 N :fyzz 0.0041 0.0148 -0.0347 0.0056 -0.0859 0.0000 -0.0388
11 N :fxxy 0.1065 0.3398 0.1876 -2.0650 -0.5139 0.5831 -2.2681
12 N :fyyy 0.1065 0.3398 0.1876 -2.0650 -0.5139 -0.1944 -2.2681
13 N :fyzz 0.1320 0.4333 -0.4100 -1.4102 -1.6832 -0.0000 -1.2351
14 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 -0.0136 -0.0053
15 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 0.0045 -0.0053
16 N :g500 -0.0050 -0.0185 0.0780 -0.0595 0.1404 0.0000 -0.0827
Orbital 8 9 10
1 N :py -0.6402 -1.9582 0.0000
2 N :py -1.6138 -0.7913 -0.0000
3 N :py -0.1396 1.1491 0.0000
4 N :py -0.9519 -0.0900 -0.0000
5 N :dyz 0.3570 -0.1289 -0.0000
6 N :dyz 1.0009 2.4403 -0.0000
7 N :dyz 2.3462 1.1726 -0.0000
8 N :fxxy -0.0427 0.0085 -0.2323
9 N :fyyy -0.0427 0.0085 0.0774
10 N :fyzz -0.0906 -0.2757 0.0000
11 N :fxxy -0.3952 -0.2741 0.3334
12 N :fyyy -0.3952 -0.2741 -0.1111
13 N :fyzz -1.7718 -1.1339 -0.0000
14 N :g500 0.1952 -0.2589 -0.5354
15 N :g500 0.1952 -0.2589 0.1785
16 N :g500 0.2797 0.2964 -0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1431 -0.2037 0.0292 0.0000 -0.7778 0.5555 -0.7338
2 N :dxy -0.6295 1.4152 -1.0791 -0.0000 2.4423 0.9327 3.9059
3 N :dxy 1.4209 -1.3933 -0.5580 0.0000 -0.9802 -0.1089 -0.4612
4 N :fxyz 0.0100 -0.0317 -0.0517 -0.0000 -0.2279 -0.2333 1.0514
5 N :fxyz -0.2008 1.1532 1.5319 -0.0000 1.3322 0.5618 0.5174
6 N :g500 0.0567 -0.0968 -0.0022 0.2185 -0.2405 -0.1971 -0.4323
7 N :g500 0.0567 -0.0968 -0.0022 -0.2185 -0.2405 -0.1971 -0.4323
8 N :g500 0.0867 -0.2168 -0.0809 0.0000 -1.0138 -0.3009 -1.1855
Orbital 8
1 N :dxy -3.9372
2 N :dxy 19.8259
3 N :dxy -1.0096
4 N :fxyz -0.1232
5 N :fxyz -1.1098
6 N :g500 -2.0658
7 N :g500 -2.0658
8 N :g500 -1.6306
Total CPU time used in SIRIUS : 0.60 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Fri Jan 24 18:36:38 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 -15.6102
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5952
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 : -109.2100538316589109
Iter. 1: Coupled cluster CC2 energy : -109.2099568443295965
Iter. 2: Coupled cluster CC2 energy : -109.2126026011146820
Iter. 3: Coupled cluster CC2 energy : -109.2129286138567466
Iter. 4: Coupled cluster CC2 energy : -109.2128838032718221
Iter. 5: Coupled cluster CC2 energy : -109.2128818092177767
Iter. 6: Coupled cluster CC2 energy : -109.2128831447471526
Iter. 7: Coupled cluster CC2 energy : -109.2128831044238524
Iter. 8: Coupled cluster CC2 energy : -109.2128830686700240
Iter. 9: Coupled cluster CC2 energy : -109.2128830711442333
CC2 energy converged to within 0.10D-07 is -109.212883071144
Final 2-norm of the CC vector function: 3.47785237D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507350108
Total MP2 energy: -109.2100538317
Total CC2 energy: -109.2128830711
+--------------------------------------------+
! 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. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6157655271 16.7558323401
2 0.6789800302 18.4759864723
3 0.7148798272 19.4528696423
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.597117544082238
@@ 1 2 -108.533903040957512
@@ 1 3 -108.498003243930810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3113 %
Double Excitation Contribution : 4.6887 %
||T1||/||T2|| : 4.5086
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 | | 0.954807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.053564 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.075425 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.054420 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.075425 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.054420 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.045705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0612 %
Double Excitation Contribution : 3.9388 %
||T1||/||T2|| : 4.9385
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 | | -0.446930 |
| 2 2 | 1 1 | 55 | | 0.201130 |
| 3 3 | 1 1 | 70 | | 0.201130 |
| 5 5 | 1 1 | 85 | | 0.807039 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.056038 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.041565 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.056450 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.042141 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.056450 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.042141 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.045419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3233 %
Double Excitation Contribution : 5.6767 %
||T1||/||T2|| : 4.0762
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 | | 0.818217 |
| 5 5 | 1 1 | 85 | | 0.494939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.057472 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.063786 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.063786 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.073002 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.049811 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.073002 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.049811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194240
Printed all double excitations greater than 0.047652
--------------------------
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. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5669065884 15.4263129876
2 0.6511089157 17.7175748667
3 0.7084989919 19.2792382808
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.645976482763800
@@ 1 2 -108.561774155477963
@@ 1 3 -108.504384079248780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8438 %
Double Excitation Contribution (+/-): 0.3874 % / 0.7688 %
||T1||/||T2|| : 9.2459
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 | | 0.941466 |
| 5 5 | 1 1 | 85 | | -0.250162 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.022031 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.022031 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031589 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.023679 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031589 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.023679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6519 %
Double Excitation Contribution (+/-): 0.3845 % / 0.9636 %
||T1||/||T2|| : 8.5545
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 | | -0.585292 |
| 5 5 | 1 1 | 85 | | 0.765378 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.024751 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.027333 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.027333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8485 %
Double Excitation Contribution (+/-): 0.6968 % / 1.4547 %
||T1||/||T2|| : 6.7438
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 | | 0.781482 |
| 5 5 | 1 1 | 85 | | 0.528707 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.034776 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.034776 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.034559 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.034559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029336
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5712818406 15.5453696567
2 0.6361462934 17.3104212040
3 0.7155131779 19.4701039905
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.641601230544055
@@ 2 2 -108.576736777722346
@@ 2 3 -108.497369893266040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2121 %
Double Excitation Contribution : 4.7879 %
||T1||/||T2|| : 4.4594
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 | | 0.944232 |
| 6 5 | 2 1 | 67 | | -0.207202 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.076915 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.054746 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.045628 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.098167 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.058984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195153
Printed all double excitations greater than 0.043763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5492 %
Double Excitation Contribution : 4.4508 %
||T1||/||T2|| : 4.6333
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 | | 0.968720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.069595 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.071246 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.051841 |
| 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.044953 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.070535 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.051916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8379 %
Double Excitation Contribution : 3.1621 %
||T1||/||T2|| : 5.5339
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 | | 0.967549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.065695 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050448 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.035860 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.040559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035565
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4769464770 12.9783738323
2 0.6248787266 17.0038151138
3 0.7056819918 19.2025838088
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.735936594179279
@@ 2 2 -108.588004344556836
@@ 2 3 -108.507201079348505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9442 %
Double Excitation Contribution (+/-): 0.2716 % / 0.7843 %
||T1||/||T2|| : 9.6804
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 | | 0.935270 |
| 6 5 | 2 1 | 67 | | -0.322453 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.024055 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.033987 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.024723 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.021726 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.024002 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.022086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6031 %
Double Excitation Contribution (+/-): 0.4177 % / 0.9792 %
||T1||/||T2|| : 8.4016
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 | | 0.963564 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.027131 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.024047 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.034851 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025421 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.035037 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9445 %
Double Excitation Contribution (+/-): 0.3079 % / 0.7476 %
||T1||/||T2|| : 9.6820
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 | | 0.951767 |
| 2 1 | 1 2 | 16 | | -0.199321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.024039 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020547
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5712818406 15.5453696567
2 0.6361462934 17.3104212040
3 0.7155131779 19.4701039905
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.641601230544069
@@ 3 2 -108.576736777722516
@@ 3 3 -108.497369893266054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2121 %
Double Excitation Contribution : 4.7879 %
||T1||/||T2|| : 4.4594
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 | | 0.944232 |
| 7 5 | 2 1 | 67 | | -0.207202 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.098167 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.058984 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.045628 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.076915 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.054746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195153
Printed all double excitations greater than 0.043763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5492 %
Double Excitation Contribution : 4.4508 %
||T1||/||T2|| : 4.6333
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 | | 0.968720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.069595 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.070535 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.051916 |
| 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.044953 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.071246 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.051841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8379 %
Double Excitation Contribution : 3.1621 %
||T1||/||T2|| : 5.5339
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 | | 0.967549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050448 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.065695 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.035860 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.040559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035565
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4769464770 12.9783738323
2 0.6248787266 17.0038151138
3 0.7056819918 19.2025838088
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.735936594179293
@@ 3 2 -108.588004344556992
@@ 3 3 -108.507201079348505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9442 %
Double Excitation Contribution (+/-): 0.2716 % / 0.7843 %
||T1||/||T2|| : 9.6804
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 | | 0.935270 |
| 7 5 | 2 1 | 67 | | -0.322453 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.024002 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.022086 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.021726 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.033987 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.024723 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.024055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6031 %
Double Excitation Contribution (+/-): 0.4177 % / 0.9792 %
||T1||/||T2|| : 8.4016
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 | | 0.963564 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.027131 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.024047 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.035037 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025136 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.034851 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9445 %
Double Excitation Contribution (+/-): 0.3079 % / 0.7476 %
||T1||/||T2|| : 9.6820
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 | | 0.951767 |
| 3 1 | 1 2 | 16 | | -0.199321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024487 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.024039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020547
*******************************************************************************
--------------------------
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 0.7540109240 20.5176809505
2 0.7585979185 20.6424994219
3 0.9880958773 26.8874565522
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.458872147180699
@@ 4 2 -108.454285152617885
@@ 4 3 -108.224787193893334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0040 %
Double Excitation Contribution : 2.9960 %
||T1||/||T2|| : 5.6901
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 | | 0.692985 |
| 3 2 | 1 1 | 17 | | 0.692985 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043268 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040950 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040950 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1091 %
Double Excitation Contribution : 2.8909 %
||T1||/||T2|| : 5.7958
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 | | 0.693536 |
| 3 2 | 1 1 | 17 | | -0.693536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.038331 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.038331 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.038331 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.038331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.034005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7820 %
Double Excitation Contribution : 4.2180 %
||T1||/||T2|| : 4.7653
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 | | 0.976676 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.049502 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | -0.042288 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.067265 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.049463 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.067265 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.049463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195737
Printed all double excitations greater than 0.041075
*******************************************************************************
--------------------------
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 0.7460091828 20.2999424960
2 0.7594515517 20.6657279609
3 0.9766566282 26.5761787523
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.466873888391859
@@ 4 2 -108.453431519490394
@@ 4 3 -108.236226442900445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1001 %
Double Excitation Contribution (+/-): 0.2440 % / 0.6560 %
||T1||/||T2|| : 10.4937
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 | | 0.699005 |
| 3 2 | 1 1 | 17 | | 0.699005 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006101 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004651 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004622 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006539 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005581 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004725 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004843 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008275 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.006078 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008904 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005354 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004622 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006539 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004725 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005581 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006101 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004651 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004090 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.006748 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008261 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.006748 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004090 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.007044 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008882 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004843 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.008275 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008904 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.006078 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005354 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.007044 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008882 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005281 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.007025 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004887 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017716 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006454 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009595 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016549 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.004762 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.004561 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011192 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010056 |
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.003994 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.011011 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.015927 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008848 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009524 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008518 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009681 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.003846 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.010460 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.013550 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005047 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.006097 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006545 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.009379 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004521 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004921 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005281 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.007025 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004887 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016549 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.004561 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010056 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.004762 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.011011 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.015927 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008848 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009524 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017716 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.006454 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009595 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008518 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009681 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.003846 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.010460 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.013550 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005047 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006097 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006545 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.009379 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004521 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004921 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011192 |
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.003994 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008407 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.005115 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008407 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.005115 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006137 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.007726 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.004911 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.006267 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004113 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.006267 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004113 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006137 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.007726 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.004911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.003795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0184 %
Double Excitation Contribution (+/-): 0.2549 % / 0.7267 %
||T1||/||T2|| : 10.0436
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 | | 0.700386 |
| 3 2 | 1 1 | 17 | | -0.700386 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.020548 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7266 %
Double Excitation Contribution (+/-): 0.3519 % / 0.9216 %
||T1||/||T2|| : 8.8050
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 | | 0.988499 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.023712 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.023712 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.033332 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.024690 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.033332 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.024690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022569
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5698181541 15.5055407198
2 0.6079973587 16.5444497268
3 0.6466841894 17.5971719405
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.643064917091138
@@ 5 2 -108.604885712423169
@@ 5 3 -108.566198881735602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7749 %
Double Excitation Contribution : 2.2251 %
||T1||/||T2|| : 6.6288
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 | | -0.665680 |
| 6 2 | 2 1 | 58 | | 0.209871 |
| 7 3 | 1 1 | 73 | | 0.665680 |
| 7 3 | 2 1 | 74 | | -0.209871 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.031282 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.031282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7852 %
Double Excitation Contribution : 4.2148 %
||T1||/||T2|| : 4.7671
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 | | -0.288990 |
| 5 1 | 1 2 | 29 | | 0.883308 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060849 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.062273 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.056197 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.047600 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.056197 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.047600 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.049900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.195740
Printed all double excitations greater than 0.041060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7607 %
Double Excitation Contribution : 5.2393 %
||T1||/||T2|| : 4.2528
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 | | -0.803738 |
| 5 1 | 1 2 | 29 | | -0.346839 |
| 6 2 | 1 1 | 57 | | -0.272699 |
| 7 3 | 1 1 | 73 | | -0.272699 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.047923 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.056053 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.067685 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.067685 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.056053 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.047923 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.084765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194690
Printed all double excitations greater than 0.045779
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4819559757 13.1146892263
2 0.5210877397 14.1795186923
3 0.5871244016 15.9764676712
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.730927095472509
@@ 5 2 -108.691795331434577
@@ 5 3 -108.625758669535116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5026 %
Double Excitation Contribution (+/-): 0.1524 % / 0.3450 %
||T1||/||T2|| : 14.1432
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 | | 0.638620 |
| 6 2 | 2 1 | 58 | | -0.275431 |
| 7 3 | 1 1 | 73 | | 0.638620 |
| 7 3 | 2 1 | 74 | | -0.275431 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003160 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003160 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010309 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007446 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008383 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006656 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004083 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.002864 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.002963 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004782 |
| 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.002821 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003234 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003784 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006467 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005260 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003150 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004999 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.003691 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003405 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003675 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003001 |
| 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | 0.002821 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003234 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003784 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.005260 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003150 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004999 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003691 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003405 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003675 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006467 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.004195 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008383 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007440 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006656 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.004377 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003047 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.002963 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004648 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | 0.003032 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003244 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003002 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003002 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005056 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010309 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007446 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.003001 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004083 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.002864 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004782 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003506 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003204 |
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.002839 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003506 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003204 |
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.002839 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003025 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003155 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003194 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003033 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005703 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005703 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006660 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005092 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.006660 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005092 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003033 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004045 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004162 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004362 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004466 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.004693 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.002870 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006510 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003068 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003116 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003067 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003303 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004405 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.006510 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003068 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.004405 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005848 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003390 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.002959 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003025 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003155 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003194 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.006660 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005092 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003033 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005703 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003033 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.006660 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005092 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004045 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004162 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005703 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.006510 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003068 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.004405 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005848 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003390 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004466 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004693 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.002870 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006510 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003068 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003116 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003067 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003303 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004405 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004362 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.002959 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003234 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003234 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004195 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007440 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005056 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.004377 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003047 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004648 |
| 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | -0.003032 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003244 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003002 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.002821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4744 %
Double Excitation Contribution (+/-): 0.1335 % / 0.3921 %
||T1||/||T2|| : 13.7567
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 | | 0.654703 |
| 6 2 | 2 1 | 58 | | -0.251989 |
| 7 3 | 1 1 | 73 | | -0.654703 |
| 7 3 | 2 1 | 74 | | 0.251989 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010869 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007814 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005750 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009185 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.005969 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004579 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004831 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003221 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.005287 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003530 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005352 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | -0.003514 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003596 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.003785 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003411 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003158 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003672 |
| 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.003010 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003346 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003915 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003411 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004876 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.003935 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003573 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003895 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005402 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.003822 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003853 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.004089 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003328 |
| 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | -0.003010 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003346 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003915 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.003935 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003573 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003895 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005402 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003822 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003853 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004089 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003411 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004876 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007704 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.005750 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009185 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007030 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.005287 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003724 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003530 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005352 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | 0.003514 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.003785 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003411 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003158 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003672 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.005969 |
| 7 3 3 3 | 2 2 1 1 | 74 71 | (+) 8124 | 0.002907 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010869 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007814 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003328 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004579 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004831 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003221 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003596 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003136 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003270 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003253 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005383 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006703 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005242 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004225 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003995 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004227 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004356 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003918 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.003405 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.002909 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004937 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005219 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003167 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006185 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003019 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003234 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003535 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004309 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.002904 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003136 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003270 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003253 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004225 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003995 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005383 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006703 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005242 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004227 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004356 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.002909 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003019 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004937 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005219 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003167 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.006185 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003234 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.003535 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004309 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003918 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.003405 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.002904 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003598 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003297 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003137 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003386 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.003625 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003103 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003473 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003598 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003297 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003137 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003386 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007704 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007030 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.003625 |
| 8 2 1 3 | 6 1 2 1 | 14 32 | (+) 28076 | 0.002907 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003724 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003103 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.002900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9314 %
Double Excitation Contribution (+/-): 0.3178 % / 0.7508 %
||T1||/||T2|| : 9.6218
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 | | -0.395555 |
| 5 1 | 1 2 | 29 | | 0.878453 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.020859 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.028739 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.028739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020675
*******************************************************************************
--------------------------
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 0.4703983210 12.8001894450
2 0.6964910410 18.9524853151
3 0.7504943831 20.4219910064
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.742484750124717
@@ 6 2 -108.516392030155259
@@ 6 3 -108.462388688029534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9458 %
Double Excitation Contribution : 4.0542 %
||T1||/||T2|| : 4.8648
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 | | 0.937647 |
| 6 1 | 2 2 | 18 | | -0.264256 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.085013 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.065912 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.053000 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.048415 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.042100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3299 %
Double Excitation Contribution : 4.6701 %
||T1||/||T2|| : 4.5181
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 | | 0.966239 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.054500 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.076235 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.054799 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.076853 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.059569 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.056457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195274
Printed all double excitations greater than 0.043221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5030 %
Double Excitation Contribution : 3.4970 %
||T1||/||T2|| : 5.2532
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 | | 0.973384 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054851 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.057378 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.038043 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.046344 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.044871 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196472
Printed all double excitations greater than 0.037400
*******************************************************************************
--------------------------
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 0.4184009242 11.3852683012
2 0.6897849298 18.7700027483
3 0.7449267787 20.2704887840
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.794482146979718
@@ 6 2 -108.523098141298760
@@ 6 3 -108.467956292423978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0166 %
Double Excitation Contribution (+/-): 0.2749 % / 0.7085 %
||T1||/||T2|| : 10.0343
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 | | 0.937844 |
| 6 1 | 2 2 | 18 | | -0.320206 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.021708 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.031404 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.020618 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.023162 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.021627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5883 %
Double Excitation Contribution (+/-): 0.3827 % / 1.0291 %
||T1||/||T2|| : 8.3568
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 | | 0.958947 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.026112 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.029155 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.037057 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.026599 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.026193 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.037019 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.027598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution (+/-): 0.3704 % / 0.8564 %
||T1||/||T2|| : 8.9731
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 | | 0.963154 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026941 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.022826 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031216 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.025147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022152
*******************************************************************************
--------------------------
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 0.4703983210 12.8001894450
2 0.6964910410 18.9524853151
3 0.7504943831 20.4219910064
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.742484750124717
@@ 7 2 -108.516392030155444
@@ 7 3 -108.462388688029577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9458 %
Double Excitation Contribution : 4.0542 %
||T1||/||T2|| : 4.8648
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 | | 0.937647 |
| 7 1 | 2 2 | 18 | | -0.264256 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.065912 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.085013 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.042100 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.048415 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.053000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3299 %
Double Excitation Contribution : 4.6701 %
||T1||/||T2|| : 4.5181
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 | | 0.966239 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.054799 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.059569 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.076853 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.054500 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.076235 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.056457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195274
Printed all double excitations greater than 0.043221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5030 %
Double Excitation Contribution : 3.4970 %
||T1||/||T2|| : 5.2532
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 | | 0.973384 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.046344 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.044871 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.038043 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054851 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062062 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.057378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196472
Printed all double excitations greater than 0.037400
*******************************************************************************
--------------------------
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 0.4184009242 11.3852683012
2 0.6897849298 18.7700027483
3 0.7449267787 20.2704887840
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.794482146979732
@@ 7 2 -108.523098141298945
@@ 7 3 -108.467956292423978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0166 %
Double Excitation Contribution (+/-): 0.2749 % / 0.7085 %
||T1||/||T2|| : 10.0343
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 | | 0.937844 |
| 7 1 | 2 2 | 18 | | -0.320206 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.021627 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.031404 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.021708 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.023162 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.020618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5883 %
Double Excitation Contribution (+/-): 0.3827 % / 1.0291 %
||T1||/||T2|| : 8.3568
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 | | 0.958947 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.026599 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.026193 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.037019 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.026112 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.029155 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.037057 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.027598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution (+/-): 0.3704 % / 0.8564 %
||T1||/||T2|| : 8.9731
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 | | 0.963154 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.022826 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.025147 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026941 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022152
*******************************************************************************
--------------------------
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. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5557547277 15.1228554213
2 0.5698182853 15.5055442914
3 0.9519244522 25.9031820077
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.657128343467690
@@ 8 2 -108.643064785837225
@@ 8 3 -108.260958618941501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0840 %
Double Excitation Contribution : 1.9160 %
||T1||/||T2|| : 7.1550
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 | | 0.660402 |
| 6 3 | 2 1 | 34 | | -0.228160 |
| 7 2 | 1 1 | 17 | | -0.660399 |
| 7 2 | 2 1 | 18 | | 0.228160 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006719 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006337 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006979 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.009518 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006731 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007349 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.005710 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008412 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006745 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006695 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.013800 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.006901 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.007349 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007826 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.007129 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.006111 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006503 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006868 |
| 1 3 5 2 | 21 11 1 1 | 109 27 | 3099 | -0.005547 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.009518 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006731 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007348 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.005710 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.007128 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008412 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006745 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006695 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.006111 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006503 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006868 |
| 6 2 2 3 | 12 4 1 1 | 68 35 | 3978 | 0.005547 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006719 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006337 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006979 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.013800 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.006901 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.007348 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007826 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006452 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006708 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.005565 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006737 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.014290 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.010780 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.005745 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.005662 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012206 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.005662 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.014290 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010780 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.005745 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.005584 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008841 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.009224 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012206 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.005757 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.005757 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.006086 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.006086 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.013709 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.006370 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.013709 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.006370 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.008961 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008961 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006077 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006452 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006708 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.005565 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006737 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.005745 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.012206 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.005662 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012206 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.005662 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014290 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010780 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.005584 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.014290 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.010780 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008840 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.009224 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.005745 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.013709 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.006370 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.005757 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.006086 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.005757 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.013709 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.006370 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.006086 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008961 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.008961 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006077 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006719 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006337 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.008367 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007349 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007935 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.015139 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007944 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.008537 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.008281 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.005623 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.008130 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.011556 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.006979 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.007881 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008852 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.007349 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.005819 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.010044 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010252 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.007129 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.010417 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.005740 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007844 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006718 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.019891 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.012226 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.006291 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006719 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006337 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.008538 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.007349 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.005819 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.019891 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.012226 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.008367 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.006292 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.008128 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.011556 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.006979 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.007881 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008853 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.007348 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007935 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.010044 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010253 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.007129 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.010418 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.005740 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007845 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006718 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.015139 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007944 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.008282 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.005623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.005537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7749 %
Double Excitation Contribution : 2.2251 %
||T1||/||T2|| : 6.6288
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 | | 0.665674 |
| 6 3 | 2 1 | 34 | | -0.209867 |
| 7 2 | 1 1 | 17 | | 0.665686 |
| 7 2 | 2 1 | 18 | | -0.209872 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.031282 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.031281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5255 %
Double Excitation Contribution : 3.4745 %
||T1||/||T2|| : 5.2708
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 | | -0.220776 |
| 6 3 | 2 1 | 34 | | -0.653264 |
| 7 2 | 1 1 | 17 | | 0.220845 |
| 7 2 | 2 1 | 18 | | 0.653494 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020619 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010303 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.023126 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.013513 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020613 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010307 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.013510 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.023133 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.012507 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | 6323 | -0.010814 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.012098 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.020576 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.012507 |
| 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | -0.010814 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.019566 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010753 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.017535 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.017597 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.011073 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012510 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.020579 |
| 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.010818 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.019562 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010752 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.012510 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | 13073 | 0.010818 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.017540 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.012102 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.011070 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.017594 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007494 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015982 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.032374 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.007918 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.016162 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.011615 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.024690 |
| 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | 0.008969 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.011959 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.032106 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019698 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.017833 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.028028 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011315 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.017317 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.019345 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.016735 |
| 7 1 2 1 | 15 8 1 2 | 31 35 | 21591 | 0.008115 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.012935 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.019245 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | 0.014317 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.007469 |
| 6 1 3 1 | 2 9 1 2 | 34 36 | 21650 | -0.007480 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.034889 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.008779 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.027898 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | 0.011856 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007491 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.016156 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.034875 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.008777 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015977 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.011957 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.027886 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011852 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.011612 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.032093 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019691 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.017826 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.028019 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011312 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.017310 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.019339 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.016728 |
| 7 2 2 2 | 15 13 1 1 | 31 67 | 23383 | -0.008112 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.012932 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.019239 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | -0.014312 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.007467 |
| 6 2 3 2 | 2 14 1 1 | 34 68 | 23442 | 0.007478 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.032361 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.007916 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.024681 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.008966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196495
Printed all double excitations greater than 0.007456
*******************************************************************************
--------------------------
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. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5210882877 14.1795336037
2 0.5556232625 15.1192780717
3 0.9392465304 25.5581982070
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.691794783452266
@@ 8 2 -108.657259808649769
@@ 8 3 -108.273636540729370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4744 %
Double Excitation Contribution (+/-): 0.1335 % / 0.3921 %
||T1||/||T2|| : 13.7570
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 | | 0.654700 |
| 6 3 | 2 1 | 34 | | -0.251984 |
| 7 2 | 1 1 | 17 | | 0.654709 |
| 7 2 | 2 1 | 18 | | -0.251987 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003346 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004361 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003447 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003674 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003580 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | 0.003139 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005366 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.003894 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003220 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003184 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.002943 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004360 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003447 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003724 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003674 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003580 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | 0.003139 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003183 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.002943 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003346 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007702 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005367 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007031 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.003894 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003220 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.002908 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003136 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003269 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003253 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006704 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005242 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004226 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003995 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004227 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004356 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005383 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003917 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.003405 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.002909 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003019 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004937 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005219 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003167 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003103 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003234 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003536 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006184 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004309 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.002904 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003136 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003270 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003254 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005383 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004226 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003996 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006704 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005243 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004227 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004357 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006184 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.002909 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003019 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004937 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005219 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003167 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003103 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003233 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003536 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004309 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003917 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.003405 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.002904 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.003010 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003599 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003297 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003916 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003137 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004327 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003276 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006977 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003780 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.003962 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.003780 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.003934 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.003571 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003894 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005400 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003386 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.003822 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003854 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004090 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003626 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004577 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004831 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003473 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003411 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004876 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003597 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003221 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009635 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004862 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.003010 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003598 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003297 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003916 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003137 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007031 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.003962 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003626 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.002907 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009637 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004862 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.004327 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.003934 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.003571 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003894 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005401 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003386 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.003822 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003854 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004090 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003276 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004577 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004831 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003473 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003412 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004877 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003597 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003222 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007703 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006978 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003779 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.003781 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.002900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3048 %
Double Excitation Contribution (+/-): 0.1667 % / 0.5285 %
||T1||/||T2|| : 11.9518
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 | | -0.664408 |
| 6 3 | 2 1 | 34 | | 0.229776 |
| 7 2 | 1 1 | 17 | | 0.664415 |
| 7 2 | 2 1 | 18 | | -0.229779 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.003808 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | 0.003380 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.003510 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005889 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003340 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.003928 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003782 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004080 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.003389 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.005840 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003817 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | 0.003476 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.003586 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003721 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005889 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | 0.003341 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.003586 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.003929 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004490 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003782 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004080 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | 0.003389 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003721 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003808 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | -0.003380 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | -0.003510 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007876 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005840 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007767 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.003817 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003475 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | -0.003374 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | 0.003389 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.004462 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004176 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006782 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004462 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.004176 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.015355 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006874 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008894 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.010728 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.004180 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006534 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004180 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.005037 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004119 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.003385 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | -0.005309 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005104 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005337 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003370 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003591 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | 0.003805 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005309 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003374 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003389 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.006783 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004463 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004176 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.015355 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.006873 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.004463 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004176 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.010728 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006534 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.005037 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | -0.003805 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | 0.005309 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.005104 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.005337 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003370 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003591 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005309 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004119 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.003385 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003808 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003380 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004156 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004634 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003392 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.007299 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005048 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.003863 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005015 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004322 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.004084 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004115 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005810 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003510 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.003964 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.004120 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004449 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003527 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005048 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005154 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003586 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003760 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005240 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003945 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003378 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010313 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005097 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.003808 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003380 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004156 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007766 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.003863 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.003527 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.010313 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005097 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.004634 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.004322 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.004083 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.004115 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.005810 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003510 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003964 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004120 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.004449 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.003392 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005048 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005154 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003586 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003761 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005241 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003946 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.003378 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.007876 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.007299 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005048 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005016 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.003335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8305 %
Double Excitation Contribution (+/-): 0.3255 % / 0.8440 %
||T1||/||T2|| : 9.1929
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 | | 0.249918 |
| 6 3 | 2 1 | 34 | | 0.650153 |
| 7 2 | 1 1 | 17 | | 0.249934 |
| 7 2 | 2 1 | 18 | | 0.650197 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.008263 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.007377 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.010452 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006631 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.008261 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.016868 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.007376 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.008531 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006631 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005269 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.010453 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005363 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (+) 3909 | 0.004326 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.005923 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.005288 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.005445 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.010494 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005437 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009796 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005666 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005591 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005665 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.008837 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.005397 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.006519 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | -0.010053 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004571 |
| 6 4 1 2 | 1 4 1 1 | 1 34 | (+) 8950 | -0.005029 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005571 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005136 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.006467 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004512 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005438 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.010492 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009798 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005590 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.005924 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.005287 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.008839 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.005445 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | -0.005717 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.005541 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005570 |
| 5 1 3 2 | 28 11 1 1 | 68 41 | (+) 16321 | -0.005029 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005137 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.006466 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004511 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.005396 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.006520 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | -0.010053 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004572 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004494 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007653 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.016625 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.008352 |
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | -0.005123 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006615 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.012496 |
| 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | -0.004489 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006088 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.010225 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.016232 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007042 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010181 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007552 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009188 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014255 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005784 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.008912 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.010573 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009900 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.006831 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.008419 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | 0.006840 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.006595 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.009810 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007294 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015824 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004552 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.014791 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | -0.005902 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004492 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005363 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.008351 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015818 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004553 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007653 |
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | -0.005122 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.008529 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006086 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.014792 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | -0.005901 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006613 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.010225 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.016232 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007039 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010178 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007552 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009188 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014253 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005783 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.008913 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.010572 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009899 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.006831 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.008419 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | 0.006838 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.006593 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.009809 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007293 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005266 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.016620 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.016868 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.012495 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | -0.004488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
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 : -109.2128830711442333
Iter. 1: Coupled cluster CCSD energy : -109.2090471417524213
Iter. 2: Coupled cluster CCSD energy : -109.2149144290064555
Iter. 3: Coupled cluster CCSD energy : -109.2152973715568578
Iter. 4: Coupled cluster CCSD energy : -109.2154124985484742
Iter. 5: Coupled cluster CCSD energy : -109.2154275610594709
Iter. 6: Coupled cluster CCSD energy : -109.2154314712838783
Iter. 7: Coupled cluster CCSD energy : -109.2154320595852681
Iter. 8: Coupled cluster CCSD energy : -109.2154321116434801
Iter. 9: Coupled cluster CCSD energy : -109.2154320990525207
Iter. 10: Coupled cluster CCSD energy : -109.2154321009212765
CCSD energy converged to within 0.10D-07 is -109.215432100921
Final 2-norm of the CC vector function: 2.59071387D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507350108
Total RSTAR energy: -109.2128830711
Total CCSD energy: -109.2154321009
+--------------------------------------------+
! 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 0.6193134339 16.8523757958
2 0.6770518358 18.4235176342
3 0.7244896125 19.7143652006
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.596118667035867
@@ 1 2 -108.538380265115151
@@ 1 3 -108.490942488468818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6406 %
Double Excitation Contribution : 5.3594 %
||T1||/||T2|| : 4.2022
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 | | 0.951350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.058096 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.074006 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.056047 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.074006 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.056047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7850 %
Double Excitation Contribution : 5.2150 %
||T1||/||T2|| : 4.2633
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 | | -0.498222 |
| 2 2 | 1 1 | 55 | | 0.216044 |
| 3 3 | 1 1 | 70 | | 0.216044 |
| 5 5 | 1 1 | 85 | | 0.765569 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.060413 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.055063 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.055063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7678 %
Double Excitation Contribution : 6.2322 %
||T1||/||T2|| : 3.8789
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 | | 0.775935 |
| 5 5 | 1 1 | 85 | | 0.548640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.059427 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.064737 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.064737 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.068470 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.068470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.193668
Printed all double excitations greater than 0.049929
--------------------------
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 0.5670148516 15.4292589809
2 0.6517562781 17.7351904949
3 0.7184706213 19.5505801185
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.648417249276136
@@ 1 2 -108.563675822810765
@@ 1 3 -108.496961479666453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7534 %
Double Excitation Contribution (+/-): 0.3261 % / 0.9205 %
||T1||/||T2|| : 8.9005
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 | | 0.930043 |
| 5 5 | 1 1 | 85 | | -0.284595 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.032352 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.024966 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.032352 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.024966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5018 %
Double Excitation Contribution (+/-): 0.2688 % / 1.2293 %
||T1||/||T2|| : 8.1085
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 | | 0.219646 |
| 1 1 | 2 2 | 29 | | -0.629554 |
| 5 5 | 1 1 | 85 | | 0.721710 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.027069 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.026220 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.026220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1406 %
Double Excitation Contribution (+/-): 0.4292 % / 1.4302 %
||T1||/||T2|| : 7.2650
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 | | 0.221636 |
| 1 1 | 2 2 | 29 | | 0.678210 |
| 2 2 | 1 1 | 55 | | -0.313917 |
| 3 3 | 1 1 | 70 | | -0.313917 |
| 5 5 | 1 1 | 85 | | 0.507842 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.033151 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.033151 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028440 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027272
*******************************************************************************
--------------------------
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 0.5647102928 15.3665487453
2 0.6379619382 17.3598274119
3 0.7102121401 19.3258554140
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.650721808100641
@@ 2 2 -108.577470162715187
@@ 2 3 -108.505219960853893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5396 %
Double Excitation Contribution : 7.4604 %
||T1||/||T2|| : 3.5219
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 | | 0.927988 |
| 6 5 | 2 1 | 67 | | -0.214047 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.087212 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.059076 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.058054 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.140018 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.075136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192395
Printed all double excitations greater than 0.054627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8106 %
Double Excitation Contribution : 5.1894 %
||T1||/||T2|| : 4.2743
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 | | 0.964159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.076674 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.072113 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.054283 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.070744 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.054379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194741
Printed all double excitations greater than 0.045560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0739 %
Double Excitation Contribution : 3.9261 %
||T1||/||T2|| : 4.9468
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 | | 0.964022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.061603 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045334 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.046489 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.043243 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.041925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039629
*******************************************************************************
--------------------------
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 0.4734727902 12.8838500071
2 0.6256676140 17.0252818316
3 0.6994307752 19.0324795511
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.741959310722393
@@ 2 2 -108.589764486945043
@@ 2 3 -108.516001325764023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6584 %
Double Excitation Contribution (+/-): 0.2146 % / 1.1270 %
||T1||/||T2|| : 8.5754
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 | | 0.931828 |
| 6 5 | 2 1 | 67 | | -0.327338 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043221 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.029514 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025942 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.024336 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4962 %
Double Excitation Contribution (+/-): 0.3149 % / 1.1889 %
||T1||/||T2|| : 8.0932
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 | | 0.961574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.026584 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.035490 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.026750 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.036196 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.026569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7528 %
Double Excitation Contribution (+/-): 0.2726 % / 0.9746 %
||T1||/||T2|| : 8.8984
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 | | 0.951067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022603 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.024153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022335
*******************************************************************************
--------------------------
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 0.5647102928 15.3665487453
2 0.6379619382 17.3598274118
3 0.7102121401 19.3258554140
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.650721808100627
@@ 3 2 -108.577470162715755
@@ 3 3 -108.505219960853907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5396 %
Double Excitation Contribution : 7.4604 %
||T1||/||T2|| : 3.5219
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 | | 0.927988 |
| 7 5 | 2 1 | 67 | | -0.214047 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.140018 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.075136 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.058054 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.087212 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.059076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192395
Printed all double excitations greater than 0.054627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8106 %
Double Excitation Contribution : 5.1894 %
||T1||/||T2|| : 4.2743
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 | | 0.964159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.076674 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.070744 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.054379 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.072113 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.054283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194741
Printed all double excitations greater than 0.045560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0739 %
Double Excitation Contribution : 3.9261 %
||T1||/||T2|| : 4.9468
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 | | 0.964022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045334 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.061603 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.046489 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.043243 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.041925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039629
*******************************************************************************
--------------------------
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 0.4734727902 12.8838500071
2 0.6256676140 17.0252818316
3 0.6994307752 19.0324795511
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.741959310722379
@@ 3 2 -108.589764486945541
@@ 3 3 -108.516001325764051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6584 %
Double Excitation Contribution (+/-): 0.2146 % / 1.1270 %
||T1||/||T2|| : 8.5754
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 | | 0.931828 |
| 7 5 | 2 1 | 67 | | -0.327338 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.024336 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023612 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025942 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043221 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.029514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4962 %
Double Excitation Contribution (+/-): 0.3149 % / 1.1889 %
||T1||/||T2|| : 8.0932
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 | | 0.961574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.026584 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.036196 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.026569 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.035490 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.026750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7528 %
Double Excitation Contribution (+/-): 0.2726 % / 0.9746 %
||T1||/||T2|| : 8.8984
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 | | 0.951067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022603 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.024153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022335
*******************************************************************************
--------------------------
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 0.7470651580 20.3286770443
2 0.7514118000 20.4469551896
3 0.9684902343 26.3539598694
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.468366942917783
@@ 4 2 -108.464020300925583
@@ 4 3 -108.246941866613085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1301 %
Double Excitation Contribution : 3.8699 %
||T1||/||T2|| : 4.9840
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 | | 0.689579 |
| 3 2 | 1 1 | 17 | | 0.689579 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040980 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2158 %
Double Excitation Contribution : 3.7842 %
||T1||/||T2|| : 5.0424
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 | | 0.690049 |
| 3 2 | 1 1 | 17 | | -0.690049 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.008396 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009785 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009785 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.008396 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.013329 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.012152 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011357 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.011414 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013329 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.012152 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.011414 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.020396 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.016160 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.029846 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.019301 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013329 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.011414 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.012152 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011357 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013329 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.011414 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.012152 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.013552 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.013552 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.013552 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.013552 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.023963 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.010539 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.020396 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.029846 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.016160 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.019301 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.023963 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.010539 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.008064 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.008728 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.035885 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.013756 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.017217 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | 8412 | 0.008564 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.035885 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.009652 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.019248 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.009232 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.034665 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.018704 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.009232 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.021252 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.029873 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.012343 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.021647 |
| 2 1 3 1 | 13 8 1 2 | 44 35 | 8441 | -0.007985 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.011324 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.009232 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.008064 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | -0.008728 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.035885 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.009652 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.019248 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.034665 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.018704 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.009232 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.035885 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.013756 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.017217 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | 10107 | -0.008564 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.021252 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.029873 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.012343 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.021647 |
| 8 2 5 2 | 4 12 1 1 | 50 66 | 10121 | -0.007985 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.011324 |
| 3 5 2 5 | 7 13 1 1 | 23 97 | 11768 | 0.007985 |
| 2 5 3 5 | 7 13 1 1 | 38 97 | 11783 | -0.007985 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.009468 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.008119 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.010729 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009378 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.030092 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.020120 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.009468 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.008119 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.008435 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.008288 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.010729 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009378 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.030092 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.020120 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008435 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.008288 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010603 |
| 3 2 5 5 | 5 1 1 1 | 73 69 | 18326 | -0.008505 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010603 |
| 3 2 5 5 | 1 5 1 1 | 69 73 | 18654 | 0.008505 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.018481 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.013330 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.008393 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | -0.007985 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.016636 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.013330 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.007814 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | 0.007985 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.016636 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.013330 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | -0.007814 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.018481 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.013330 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.008393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196179
Printed all double excitations greater than 0.007781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9043 %
Double Excitation Contribution : 29.0957 %
||T1||/||T2|| : 1.5611
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 | | 0.840558 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.225591 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.377955 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.140101 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.140101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.168409
Printed all double excitations greater than 0.107881
*******************************************************************************
--------------------------
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 0.7390833746 20.1114816706
2 0.7521935473 20.4682276146
3 0.9730484663 26.4779956718
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.476348726277493
@@ 4 2 -108.463238553665533
@@ 4 3 -108.242383634605304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8916 %
Double Excitation Contribution (+/-): 0.2330 % / 0.8754 %
||T1||/||T2|| : 9.4457
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 | | 0.698081 |
| 3 2 | 1 1 | 17 | | 0.698081 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004653 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004653 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005706 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005335 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006732 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006084 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005664 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004638 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009755 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007903 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013862 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.009162 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006732 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005664 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006084 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005706 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005335 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.006988 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007356 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.006988 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008480 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.012236 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005004 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004426 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004638 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009755 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.013862 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007903 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.009162 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.008480 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.012236 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.004426 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005004 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004265 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006296 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004465 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016635 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007228 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008753 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004551 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015592 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.004768 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009322 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009526 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.011804 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.018044 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008383 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009414 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004719 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008680 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010848 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.010939 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.015303 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.004962 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.006449 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006800 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010956 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004412 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005725 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004265 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006296 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004465 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015592 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.004768 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009526 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.011804 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018044 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008383 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009414 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004719 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016635 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007228 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008753 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004551 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008680 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010848 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.010939 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.015303 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004962 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006449 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006800 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010956 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004412 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005725 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.009322 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005268 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005367 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004640 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.014763 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009855 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005268 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005367 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004640 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.014763 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009855 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005151 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005151 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.005920 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.010169 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006866 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.004604 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004576 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004407 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.006779 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004478 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.004576 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.006779 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004478 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004407 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.005920 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.010169 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006866 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.004604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.004211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7939 %
Double Excitation Contribution (+/-): 0.2439 % / 0.9623 %
||T1||/||T2|| : 9.0504
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 | | 0.699310 |
| 3 2 | 1 1 | 17 | | -0.699310 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005954 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004907 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004907 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005905 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005490 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.005905 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005490 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005094 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010369 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008200 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.014682 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009851 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.005905 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005490 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005905 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005490 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.006831 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.004411 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.004411 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.005675 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.005803 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.005675 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.009299 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.012604 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005188 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004423 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005094 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010369 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014682 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008200 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.009851 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009299 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.012604 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004423 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005188 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.004568 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006411 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004441 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019116 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007359 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008948 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | -0.004593 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.016982 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.004574 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010551 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009563 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.004707 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.011723 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.018278 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008148 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009291 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.004707 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008636 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010827 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.010811 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.015346 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004919 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006463 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.006730 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011012 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004400 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005774 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.004707 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004568 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006411 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004441 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016982 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.004574 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009563 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.011723 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018278 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008148 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009291 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004707 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019116 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007359 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008948 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004593 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008636 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010827 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.010811 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.015346 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004919 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006463 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006730 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011012 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004400 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005774 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010551 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.005207 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005212 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004555 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.014775 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.010186 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005207 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005212 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004555 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.014775 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010186 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005146 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005146 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006889 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005236 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.011389 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.008708 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005269 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.004576 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.006445 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.004801 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.006445 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004801 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.005236 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006889 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011389 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008708 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005269 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.004576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.004393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4532 %
Double Excitation Contribution (+/-): 0.2743 % / 1.2725 %
||T1||/||T2|| : 7.9782
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 | | 0.986476 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.037688 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.027681 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.037688 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.027681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024874
*******************************************************************************
--------------------------
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 0.5607856710 15.2597543520
2 0.6090283575 16.5725046301
3 0.6500165309 17.6878495659
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.654646429960039
@@ 5 2 -108.606403743444531
@@ 5 3 -108.565415569991984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5800 %
Double Excitation Contribution : 3.4200 %
||T1||/||T2|| : 5.3141
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 | | -0.660118 |
| 6 2 | 2 1 | 58 | | 0.213003 |
| 7 3 | 1 1 | 73 | | 0.660118 |
| 7 3 | 2 1 | 74 | | -0.213003 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.054794 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.054794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0814 %
Double Excitation Contribution : 4.9186 %
||T1||/||T2|| : 4.3967
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 | | -0.387939 |
| 5 1 | 1 2 | 29 | | 0.822455 |
| 6 2 | 1 1 | 57 | | -0.222575 |
| 7 3 | 1 1 | 73 | | -0.222575 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.059482 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.068211 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.046422 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.044464 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.046422 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.044464 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.047738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195019
Printed all double excitations greater than 0.044356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6595 %
Double Excitation Contribution : 6.3405 %
||T1||/||T2|| : 3.8434
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 | | -0.740580 |
| 5 1 | 1 2 | 29 | | -0.454121 |
| 6 2 | 1 1 | 57 | | -0.257390 |
| 7 3 | 1 1 | 73 | | -0.257390 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.051628 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.056248 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.065566 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.065566 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.056248 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.051628 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.075257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.193556
Printed all double excitations greater than 0.050361
*******************************************************************************
--------------------------
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 0.4726826615 12.8623495117
2 0.5140300618 13.9874695083
3 0.5868847700 15.9699469625
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.742749439413274
@@ 5 2 -108.701402039078403
@@ 5 3 -108.628547330956081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4015 %
Double Excitation Contribution (+/-): 0.1491 % / 0.4494 %
||T1||/||T2|| : 12.8870
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 | | 0.637377 |
| 6 2 | 2 1 | 58 | | -0.278583 |
| 7 3 | 1 1 | 73 | | 0.637377 |
| 7 3 | 2 1 | 74 | | -0.278583 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003408 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003408 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010033 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006659 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007451 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005628 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004509 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003351 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.005157 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003285 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003426 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.007350 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003332 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.003904 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004959 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004183 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003101 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003451 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003285 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003426 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.003904 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004959 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004183 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003101 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003451 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.007350 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003332 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003949 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007451 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007755 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005628 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.003616 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003495 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004640 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005283 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010033 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006659 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004509 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003351 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005157 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003841 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003574 |
| 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003313 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003841 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003574 |
| 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003313 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003489 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003600 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003993 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007936 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003552 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007936 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003552 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.003693 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007653 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005864 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007653 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005864 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003993 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003482 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004621 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005250 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003328 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.003693 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.004657 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003741 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004076 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006722 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004399 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008202 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004245 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003594 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003278 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004311 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005434 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003357 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008202 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004245 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005434 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003357 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005702 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003369 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003852 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003306 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003489 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003600 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007653 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005864 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003993 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003552 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007936 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003552 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003693 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003993 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.003482 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007653 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005864 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004621 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005250 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003328 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007936 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.003693 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008202 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004245 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003357 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005434 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005702 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003369 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004076 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006722 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004399 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008202 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004245 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003594 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003278 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004311 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005434 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003357 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.004657 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003741 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003852 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003306 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003285 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003285 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003949 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007755 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005283 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.003616 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003495 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3640 %
Double Excitation Contribution (+/-): 0.1176 % / 0.5184 %
||T1||/||T2|| : 12.4994
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 | | 0.653072 |
| 6 2 | 2 1 | 58 | | -0.255074 |
| 7 3 | 1 1 | 73 | | -0.653072 |
| 7 3 | 2 1 | 74 | | 0.255074 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010427 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006784 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.004477 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009917 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006671 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004565 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005380 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003741 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.005338 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004223 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005948 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | -0.003830 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003839 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004001 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003728 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003376 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003899 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003200 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003674 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003550 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.005673 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.003412 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003327 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005814 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004473 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003568 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.004022 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003200 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003674 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.003412 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003327 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005814 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004473 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003568 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004022 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003550 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005673 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005699 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004477 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009917 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005626 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.005338 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003308 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004223 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005948 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | 0.003830 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004001 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003728 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003376 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003899 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006671 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010427 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006784 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004565 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005380 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003741 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003839 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003640 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003686 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003930 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007852 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003592 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003219 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007824 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006177 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004303 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004470 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003635 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004651 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005501 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003596 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003478 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.003284 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.003791 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005956 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004531 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003319 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004578 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007160 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004565 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008022 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004160 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003464 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003527 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004496 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005398 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003307 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003827 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003640 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003686 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004303 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004470 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003478 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007852 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003592 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.003284 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003791 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003219 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003930 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.003635 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007824 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006177 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004651 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005501 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003596 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003319 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003464 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004578 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007160 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004565 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008022 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004160 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003527 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004496 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005398 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003307 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005956 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004531 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003827 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003617 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004297 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004006 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005348 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005014 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003228 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005139 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003721 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003617 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004297 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004006 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005348 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005699 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005626 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005014 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003308 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003228 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005139 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8332 %
Double Excitation Contribution (+/-): 0.2309 % / 0.9360 %
||T1||/||T2|| : 9.2034
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 | | -0.453838 |
| 5 1 | 1 2 | 29 | | 0.847465 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.026929 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.026929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021604
*******************************************************************************
--------------------------
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 0.4685258499 12.7492369136
2 0.6968188742 18.9614061112
3 0.7470599474 20.3285352562
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.746906251031589
@@ 6 2 -108.518613226699586
@@ 6 3 -108.468372153533494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6591 %
Double Excitation Contribution : 5.3409 %
||T1||/||T2|| : 4.2099
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 | | 0.929331 |
| 6 1 | 2 2 | 18 | | -0.269575 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.108792 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.046802 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.069530 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.062328 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.049312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194586
Printed all double excitations greater than 0.046221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0785 %
Double Excitation Contribution : 5.9215 %
||T1||/||T2|| : 3.9859
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 | | 0.957433 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.059042 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.078590 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.059369 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.080640 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.050222 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.061403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193988
Printed all double excitations greater than 0.048668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8223 %
Double Excitation Contribution : 4.1777 %
||T1||/||T2|| : 4.7892
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 | | 0.969296 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.043091 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046293 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.060682 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.043315 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.042918 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.046995 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.041829 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.053804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195778
Printed all double excitations greater than 0.040879
*******************************************************************************
--------------------------
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 0.4164492769 11.3321612790
2 0.6881871336 18.7265245005
3 0.7413660492 20.1735964047
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.798982823973859
@@ 6 2 -108.527244967330034
@@ 6 3 -108.474066051733459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8493 %
Double Excitation Contribution (+/-): 0.2259 % / 0.9248 %
||T1||/||T2|| : 9.2683
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 | | 0.934573 |
| 6 1 | 2 2 | 18 | | -0.326357 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.037746 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3318 %
Double Excitation Contribution (+/-): 0.2395 % / 1.4287 %
||T1||/||T2|| : 7.6776
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 | | 0.953706 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.028403 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.039713 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.028983 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.039206 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.026046 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.034505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6434 %
Double Excitation Contribution (+/-): 0.2996 % / 1.0570 %
||T1||/||T2|| : 8.5273
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 | | 0.965935 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.025266 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.024241 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023295
*******************************************************************************
--------------------------
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 0.4685258499 12.7492369136
2 0.6968188742 18.9614061112
3 0.7470599474 20.3285352562
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.746906251031575
@@ 7 2 -108.518613226700126
@@ 7 3 -108.468372153533508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6591 %
Double Excitation Contribution : 5.3409 %
||T1||/||T2|| : 4.2099
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 | | 0.929331 |
| 7 1 | 2 2 | 18 | | -0.269575 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.069530 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.108792 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.046802 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.049312 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.062328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194586
Printed all double excitations greater than 0.046221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0785 %
Double Excitation Contribution : 5.9215 %
||T1||/||T2|| : 3.9859
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 | | 0.957433 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.059369 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.050222 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.080640 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.059042 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.078590 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.061403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193988
Printed all double excitations greater than 0.048668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8223 %
Double Excitation Contribution : 4.1777 %
||T1||/||T2|| : 4.7892
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 | | 0.969296 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.043091 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.042918 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.046995 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.041829 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.043315 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046293 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.053804 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.060682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195778
Printed all double excitations greater than 0.040879
*******************************************************************************
--------------------------
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 0.4164492769 11.3321612790
2 0.6881871336 18.7265245005
3 0.7413660492 20.1735964047
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.798982823973859
@@ 7 2 -108.527244967330532
@@ 7 3 -108.474066051733487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8493 %
Double Excitation Contribution (+/-): 0.2259 % / 0.9248 %
||T1||/||T2|| : 9.2683
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 | | 0.934573 |
| 7 1 | 2 2 | 18 | | -0.326357 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.037746 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3318 %
Double Excitation Contribution (+/-): 0.2395 % / 1.4287 %
||T1||/||T2|| : 7.6776
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 | | 0.953706 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.028983 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.039206 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.028403 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.039713 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.026046 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.034505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6434 %
Double Excitation Contribution (+/-): 0.2996 % / 1.0570 %
||T1||/||T2|| : 8.5273
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 | | 0.965935 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.025266 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.024241 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023295
*******************************************************************************
--------------------------
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 0.5498388988 14.9618775298
2 0.5607856708 15.2597543479
3 0.9457529323 25.7352464084
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.665593202086555
@@ 8 2 -108.654646430108201
@@ 8 3 -108.269679168624123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5357 %
Double Excitation Contribution : 2.4643 %
||T1||/||T2|| : 6.2912
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 | | 0.657449 |
| 6 3 | 2 1 | 34 | | -0.230523 |
| 7 2 | 1 1 | 17 | | -0.657449 |
| 7 2 | 2 1 | 18 | | 0.230523 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008458 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008050 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010914 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007561 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008485 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006954 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009869 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008869 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007358 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006702 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014491 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.007078 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009869 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008416 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010310 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007506 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008306 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007624 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007561 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008485 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006954 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009869 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010310 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007506 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008869 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007358 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006702 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.008306 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007624 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008458 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008050 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010914 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014491 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.007078 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009869 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008416 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007465 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007342 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015627 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012270 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007353 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007118 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016230 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.007118 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.007547 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.008151 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015627 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012270 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007353 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.007602 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008948 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.011240 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007221 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016230 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.007547 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006551 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006551 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.006830 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.006830 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.016870 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.008672 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.016870 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.008672 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011016 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.006558 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011016 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006558 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008363 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006726 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007465 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007342 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007353 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016230 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.007118 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016230 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007118 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.007547 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.008151 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015627 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012270 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.007602 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015627 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012270 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008948 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.011240 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007353 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007221 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.007547 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.016870 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.008672 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.006558 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006551 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.006830 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006551 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.016870 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.008672 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.006830 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011016 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006558 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011016 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008363 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006726 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008458 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008050 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009869 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010531 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010868 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009292 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006554 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009178 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006821 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.006950 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.012508 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010914 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.009231 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008768 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009869 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007428 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.010249 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011377 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010310 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011461 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006414 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007837 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.007633 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007506 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.017954 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015298 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008458 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008050 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009869 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007428 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.017954 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015298 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006821 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006554 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.006950 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.012508 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010914 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.009231 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008768 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009869 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010531 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.010249 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011377 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010310 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011461 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006414 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007837 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.007633 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007506 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010868 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009292 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.009178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.006279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5800 %
Double Excitation Contribution : 3.4200 %
||T1||/||T2|| : 5.3141
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 | | 0.660118 |
| 6 3 | 2 1 | 34 | | -0.213003 |
| 7 2 | 1 1 | 17 | | 0.660118 |
| 7 2 | 2 1 | 18 | | -0.213003 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.054794 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.054794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1803 %
Double Excitation Contribution : 4.8197 %
||T1||/||T2|| : 4.4439
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 | | -0.222495 |
| 6 3 | 2 1 | 34 | | -0.647056 |
| 7 2 | 1 1 | 17 | | 0.222564 |
| 7 2 | 2 1 | 18 | | 0.647274 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.046001 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.045986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195121
Printed all double excitations greater than 0.043907
*******************************************************************************
--------------------------
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 0.5140305225 13.9874820425
2 0.5454168173 14.8415465710
3 0.9324074960 25.3720986148
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.701401578454607
@@ 8 2 -108.670015283589294
@@ 8 3 -108.283024604888610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3640 %
Double Excitation Contribution (+/-): 0.1176 % / 0.5184 %
||T1||/||T2|| : 12.4997
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 | | 0.653069 |
| 6 3 | 2 1 | 34 | | -0.255081 |
| 7 2 | 1 1 | 17 | | 0.653069 |
| 7 2 | 2 1 | 18 | | -0.255081 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003200 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004222 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.003877 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003725 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004056 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.003795 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005258 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004263 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003197 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003315 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004222 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.003877 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003308 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003725 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004056 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003315 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003200 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005698 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.003795 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005258 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005626 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004263 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003197 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003640 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003686 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007824 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006177 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003930 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003592 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003474 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003281 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003220 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004302 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004470 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.003634 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004652 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005501 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003596 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007853 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.003792 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005954 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004529 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003319 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003464 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004578 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007160 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004565 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003228 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003528 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004495 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008022 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004161 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005398 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | -0.003307 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003826 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003640 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003686 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007853 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003592 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.003792 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003220 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004302 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004470 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.003634 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007824 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006177 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004652 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005501 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003930 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003596 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003474 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003281 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008022 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004161 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | -0.003307 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003319 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003464 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004578 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007160 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004565 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003228 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003528 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004495 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005398 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005954 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004529 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003826 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003617 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004297 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003675 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004006 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.003509 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004217 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005193 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004368 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004252 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.003415 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003327 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005814 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005350 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004473 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003568 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004022 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005013 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003546 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004564 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005380 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005139 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003548 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005672 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003839 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003741 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003721 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009710 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005985 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003617 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004297 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003675 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004006 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005626 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005013 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003546 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009710 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005985 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.003509 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.003415 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003327 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005814 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005350 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.004473 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003568 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004022 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004217 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004564 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005380 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005139 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003548 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005672 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003839 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003741 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003721 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005698 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005193 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004368 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004252 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9883 %
Double Excitation Contribution (+/-): 0.1456 % / 0.8661 %
||T1||/||T2|| : 9.8916
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 | | -0.661524 |
| 6 3 | 2 1 | 34 | | 0.234368 |
| 7 2 | 1 1 | 17 | | 0.661524 |
| 7 2 | 2 1 | 18 | | -0.234368 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027774 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4521 %
Double Excitation Contribution (+/-): 0.2697 % / 1.2781 %
||T1||/||T2|| : 7.9752
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 | | 0.254428 |
| 6 3 | 2 1 | 34 | | 0.646272 |
| 7 2 | 1 1 | 17 | | 0.254431 |
| 7 2 | 2 1 | 18 | | 0.646281 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.025736 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.025736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024883
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 : -109.2154321009212765
Iter. 1: Coupled cluster CC3 energy : -109.2300561036894209
Iter. 2: Coupled cluster CC3 energy : -109.2296715616042064
Iter. 3: Coupled cluster CC3 energy : -109.2300135615580388
Iter. 4: Coupled cluster CC3 energy : -109.2300196246221731
Iter. 5: Coupled cluster CC3 energy : -109.2300200206805982
Iter. 6: Coupled cluster CC3 energy : -109.2300203551255180
Iter. 7: Coupled cluster CC3 energy : -109.2300206681479438
Iter. 8: Coupled cluster CC3 energy : -109.2300206759178423
CC3 energy converged to within 0.10D-07 is -109.230020675918
Final 2-norm of the CC vector function: 1.11871082D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507350108
Total RSTAR energy: -109.2154321009
Total CC3 energy: -109.2300206759
+--------------------------------------------+
! 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= 0.724490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6155700077 16.7505119868
2 0.6744623608 18.3530544350
3 0.7212948844 19.6274322268
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.614450668248097
@@ 1 2 -108.555558315115263
@@ 1 3 -108.508725791565524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9923 %
Double Excitation Contribution : 7.0077 %
||T1||/||T2|| : 3.6428
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 | | 0.943319 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071996 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.087700 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.062815 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.087700 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.062815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192865
Printed all double excitations greater than 0.052944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4446 %
Double Excitation Contribution : 6.5554 %
||T1||/||T2|| : 3.7755
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 | | -0.500125 |
| 2 2 | 1 1 | 55 | | 0.220443 |
| 3 3 | 1 1 | 70 | | 0.220443 |
| 5 5 | 1 1 | 85 | | 0.754238 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.069618 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.051558 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.066236 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.066236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193334
Printed all double excitations greater than 0.051207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5039 %
Double Excitation Contribution : 8.4961 %
||T1||/||T2|| : 3.2818
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 | | 0.762686 |
| 5 5 | 1 1 | 85 | | 0.548660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.072631 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.082332 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.082332 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080708 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191315
Printed all double excitations greater than 0.058296
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= 0.721295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615566 16.750408
2 0.674462 18.353048
3 0.721291 19.627330
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 -108.508729565662989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9922 %
Double Excitation Contribution : 7.0078 %
||T1||/||T2|| : 3.6428
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 | | 0.943318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071996 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.087700 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.062815 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.087700 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.062815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192865
Printed all double excitations greater than 0.052944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4446 %
Double Excitation Contribution : 6.5554 %
||T1||/||T2|| : 3.7755
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 | | -0.500107 |
| 2 2 | 1 1 | 55 | | 0.220444 |
| 3 3 | 1 1 | 70 | | 0.220444 |
| 5 5 | 1 1 | 85 | | 0.754246 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.069620 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.051557 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.066236 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.066236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193334
Printed all double excitations greater than 0.051207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5040 %
Double Excitation Contribution : 8.4960 %
||T1||/||T2|| : 3.2818
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 | | 0.762701 |
| 5 5 | 1 1 | 85 | | 0.548641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.072632 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.082330 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.082330 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080709 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191315
Printed all double excitations greater than 0.058296
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= 0.674462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615601 16.751343
2 0.674498 18.354025
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.555522658517475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0249 %
Double Excitation Contribution : 6.9751 %
||T1||/||T2|| : 3.6519
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 | | 0.943500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071662 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.087435 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.062714 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.087435 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.062714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.192899
Printed all double excitations greater than 0.052821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4700 %
Double Excitation Contribution : 6.5300 %
||T1||/||T2|| : 3.7834
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 | | -0.500101 |
| 2 2 | 1 1 | 55 | | 0.220385 |
| 3 3 | 1 1 | 70 | | 0.220385 |
| 5 5 | 1 1 | 85 | | 0.754427 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.069399 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.051431 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.066020 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.066020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193360
Printed all double excitations greater than 0.051108
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615638 16.752363
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.614382631981911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0619 %
Double Excitation Contribution : 6.9381 %
||T1||/||T2|| : 3.6624
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 | | 0.943707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071292 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.087134 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.062597 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.087134 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.062597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192937
Printed all double excitations greater than 0.052680
--------------------------
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= 0.718471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5641951397 15.3525307153
2 0.6499307975 17.6855166406
3 0.7151173576 19.4593331739
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.665825536235687
@@ 1 2 -108.580089878421248
@@ 1 3 -108.514903318280659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4123 %
Double Excitation Contribution (+/-): 0.4248 % / 1.1629 %
||T1||/||T2|| : 7.8731
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 | | 0.928829 |
| 5 5 | 1 1 | 85 | | -0.283878 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.037640 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.027692 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.037640 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.027692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0533 %
Double Excitation Contribution (+/-): 0.3488 % / 1.5979 %
||T1||/||T2|| : 7.0972
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 | | 0.210363 |
| 1 1 | 2 2 | 29 | | -0.629851 |
| 5 5 | 1 1 | 85 | | 0.720955 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.033230 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.031741 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.031741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5713 %
Double Excitation Contribution (+/-): 0.5628 % / 1.8659 %
||T1||/||T2|| : 6.3383
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 | | 0.213953 |
| 1 1 | 2 2 | 29 | | 0.641448 |
| 2 2 | 1 1 | 55 | | -0.368641 |
| 3 3 | 1 1 | 70 | | -0.368641 |
| 5 5 | 1 1 | 85 | | 0.478570 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.040439 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.040439 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.031803 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.031803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197556
Printed all double excitations greater than 0.031169
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= 0.715117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564190 15.352388
2 0.649923 17.685302
3 0.715106 19.459024
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.514914694923519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4123 %
Double Excitation Contribution (+/-): 0.4248 % / 1.1629 %
||T1||/||T2|| : 7.8730
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 | | 0.928841 |
| 5 5 | 1 1 | 85 | | -0.283841 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.037641 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.027693 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.037641 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.027693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0533 %
Double Excitation Contribution (+/-): 0.3488 % / 1.5979 %
||T1||/||T2|| : 7.0972
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 | | 0.210333 |
| 1 1 | 2 2 | 29 | | -0.629821 |
| 5 5 | 1 1 | 85 | | 0.720990 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.033231 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.031743 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.031743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5713 %
Double Excitation Contribution (+/-): 0.5628 % / 1.8659 %
||T1||/||T2|| : 6.3383
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 | | 0.213927 |
| 1 1 | 2 2 | 29 | | 0.641482 |
| 2 2 | 1 1 | 55 | | -0.368641 |
| 3 3 | 1 1 | 70 | | -0.368641 |
| 5 5 | 1 1 | 85 | | 0.478534 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.040437 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.040437 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.031804 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.031804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197556
Printed all double excitations greater than 0.031168
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= 0.649923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564230 15.353472
2 0.649949 17.686012
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.580071689254012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4201 %
Double Excitation Contribution (+/-): 0.4223 % / 1.1576 %
||T1||/||T2|| : 7.8927
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 | | 0.928924 |
| 5 5 | 1 1 | 85 | | -0.283734 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.037522 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.027648 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.037522 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.027648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0650 %
Double Excitation Contribution (+/-): 0.3466 % / 1.5884 %
||T1||/||T2|| : 7.1190
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 | | 0.210419 |
| 1 1 | 2 2 | 29 | | -0.629773 |
| 5 5 | 1 1 | 85 | | 0.721091 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.033037 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.031605 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.031605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027821
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.564230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.564277 15.354770
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.665743257231000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4295 %
Double Excitation Contribution (+/-): 0.4193 % / 1.1511 %
||T1||/||T2|| : 7.9168
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 | | 0.929019 |
| 5 5 | 1 1 | 85 | | -0.283603 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.037375 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.027591 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.037375 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.027591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025064
*******************************************************************************
--------------------------
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= 0.710212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5618643812 15.2891075516
2 0.6351778300 17.2840679744
3 0.7031428608 19.1334905407
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.668156294684110
@@ 2 2 -108.594842845894306
@@ 2 3 -108.526877815080894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9823 %
Double Excitation Contribution : 10.0177 %
||T1||/||T2|| : 2.9971
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 | | 0.914355 |
| 6 5 | 2 1 | 67 | | -0.212875 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.107159 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.068417 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.069556 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.170351 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.086986 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.066421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.189718
Printed all double excitations greater than 0.063301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3111 %
Double Excitation Contribution : 6.6889 %
||T1||/||T2|| : 3.7350
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 | | 0.956841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092771 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084801 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060705 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.082618 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193195
Printed all double excitations greater than 0.051726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0200 %
Double Excitation Contribution : 4.9800 %
||T1||/||T2|| : 4.3681
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 | | 0.959290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072152 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.054703 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.045783 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.054289 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051402 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.050751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044632
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= 0.703143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561875 15.289396
2 0.635182 17.284182
3 0.703161 19.133994
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.526859304393994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9870 %
Double Excitation Contribution : 10.0130 %
||T1||/||T2|| : 2.9978
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 | | 0.914381 |
| 6 5 | 2 1 | 67 | | -0.212869 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.107120 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.068402 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.069547 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.170304 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.086973 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.066408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.189723
Printed all double excitations greater than 0.063287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3149 %
Double Excitation Contribution : 6.6851 %
||T1||/||T2|| : 3.7361
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 | | 0.956860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092726 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084774 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060694 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.082591 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193199
Printed all double excitations greater than 0.051711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0225 %
Double Excitation Contribution : 4.9775 %
||T1||/||T2|| : 4.3693
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 | | 0.959304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072124 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.054678 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.045763 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.054268 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051389 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.050732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.044620
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= 0.635182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561960 15.291723
2 0.635212 17.284992
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.594808884769733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0460 %
Double Excitation Contribution : 9.9540 %
||T1||/||T2|| : 3.0077
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 | | 0.914712 |
| 6 5 | 2 1 | 67 | | -0.212841 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.106635 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.068229 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.069344 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.169619 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.086774 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.066135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.189785
Printed all double excitations greater than 0.063100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3544 %
Double Excitation Contribution : 6.6456 %
||T1||/||T2|| : 3.7480
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 | | 0.957068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092246 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084457 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060570 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.082299 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051558
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562052 15.294206
Converged root to diff. -0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.667968928608659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1065 %
Double Excitation Contribution : 9.8935 %
||T1||/||T2|| : 3.0179
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 | | 0.915057 |
| 6 5 | 2 1 | 67 | | -0.212783 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.106170 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.068059 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.069120 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.168914 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.086558 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.065824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.189849
Printed all double excitations greater than 0.062908
*******************************************************************************
--------------------------
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= 0.699431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4728828305 12.8677963875
2 0.6235911314 16.9687778661
3 0.6933161769 18.8660928683
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.757137845399939
@@ 2 2 -108.606429544532233
@@ 2 3 -108.536704499030591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2860 %
Double Excitation Contribution (+/-): 0.2678 % / 1.4462 %
||T1||/||T2|| : 7.5725
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 | | 0.929747 |
| 6 5 | 2 1 | 67 | | -0.327905 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.027007 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.052741 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.034286 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030639 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028219 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.026195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0666 %
Double Excitation Contribution (+/-): 0.4078 % / 1.5256 %
||T1||/||T2|| : 7.1220
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 | | 0.198892 |
| 2 1 | 1 2 | 16 | | 0.957758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032441 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041481 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029788 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.042100 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3957 %
Double Excitation Contribution (+/-): 0.3554 % / 1.2489 %
||T1||/||T2|| : 7.8316
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 | | 0.949896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026005 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027302 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.029202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025332
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= 0.693316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472877 12.867630
2 0.623577 16.968386
3 0.693316 18.866100
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.536704234333769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2860 %
Double Excitation Contribution (+/-): 0.2678 % / 1.4462 %
||T1||/||T2|| : 7.5725
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 | | 0.929747 |
| 6 5 | 2 1 | 67 | | -0.327904 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.027007 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.052741 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.034286 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030639 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028219 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.026196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0666 %
Double Excitation Contribution (+/-): 0.4078 % / 1.5256 %
||T1||/||T2|| : 7.1220
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 | | 0.198839 |
| 2 1 | 1 2 | 16 | | 0.957770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032442 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041482 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029788 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.042100 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3958 %
Double Excitation Contribution (+/-): 0.3554 % / 1.2489 %
||T1||/||T2|| : 7.8316
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 | | 0.949903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026006 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027302 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.029202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025332
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= 0.623577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472941 12.869389
2 0.623608 16.969233
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.606412827544304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2945 %
Double Excitation Contribution (+/-): 0.2666 % / 1.4389 %
||T1||/||T2|| : 7.5918
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 | | 0.929816 |
| 6 5 | 2 1 | 67 | | -0.327835 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.026892 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.052531 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.034205 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030500 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028115 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.026142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0784 %
Double Excitation Contribution (+/-): 0.4052 % / 1.5164 %
||T1||/||T2|| : 7.1442
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 | | 0.198747 |
| 2 1 | 1 2 | 16 | | 0.957861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032252 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041328 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029728 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041947 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027725
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473068 12.872828
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473068 12.872831
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 -108.756952816129100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3114 %
Double Excitation Contribution (+/-): 0.2644 % / 1.4241 %
||T1||/||T2|| : 7.6304
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 | | 0.929946 |
| 6 5 | 2 1 | 67 | | -0.327697 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.026686 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.052097 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.034029 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030244 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.027922 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.026045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025989
*******************************************************************************
--------------------------
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= 0.710212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5618643812 15.2891075516
2 0.6351778300 17.2840679744
3 0.7031428608 19.1334905407
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.668156294684110
@@ 3 2 -108.594842845894647
@@ 3 3 -108.526877815080880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9823 %
Double Excitation Contribution : 10.0177 %
||T1||/||T2|| : 2.9971
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 | | 0.914355 |
| 7 5 | 2 1 | 67 | | -0.212875 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.170351 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.086986 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.069556 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.107159 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.068417 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.066421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.189718
Printed all double excitations greater than 0.063301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3111 %
Double Excitation Contribution : 6.6889 %
||T1||/||T2|| : 3.7350
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 | | 0.956841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092771 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.082618 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060372 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084801 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193195
Printed all double excitations greater than 0.051726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0200 %
Double Excitation Contribution : 4.9800 %
||T1||/||T2|| : 4.3681
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 | | 0.959290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.054703 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072152 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.045783 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.054289 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051402 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.050751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044632
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= 0.703143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561875 15.289396
2 0.635182 17.284182
3 0.703161 19.133994
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.526859304393994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9870 %
Double Excitation Contribution : 10.0130 %
||T1||/||T2|| : 2.9978
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 | | 0.914381 |
| 7 5 | 2 1 | 67 | | -0.212869 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.170304 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.086973 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.069547 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.107120 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.068402 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.066408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.189723
Printed all double excitations greater than 0.063287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3149 %
Double Excitation Contribution : 6.6851 %
||T1||/||T2|| : 3.7361
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 | | 0.956860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092726 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.082591 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060361 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084774 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193199
Printed all double excitations greater than 0.051711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0225 %
Double Excitation Contribution : 4.9775 %
||T1||/||T2|| : 4.3693
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 | | 0.959304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.054678 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072124 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.045763 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.054268 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051389 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.050732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.044620
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= 0.635182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561960 15.291723
2 0.635212 17.284992
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.594808884770060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0460 %
Double Excitation Contribution : 9.9540 %
||T1||/||T2|| : 3.0077
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 | | 0.914712 |
| 7 5 | 2 1 | 67 | | -0.212841 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.169619 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.086774 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.069344 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.106635 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.068229 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.066135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.189785
Printed all double excitations greater than 0.063100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3544 %
Double Excitation Contribution : 6.6456 %
||T1||/||T2|| : 3.7480
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 | | 0.957068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092246 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.082299 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060247 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084457 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051558
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562052 15.294206
Converged root to diff. -0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.667968928608659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1065 %
Double Excitation Contribution : 9.8935 %
||T1||/||T2|| : 3.0179
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 | | 0.915057 |
| 7 5 | 2 1 | 67 | | -0.212783 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.168914 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.086558 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.069120 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.106170 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.068059 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.065824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.189849
Printed all double excitations greater than 0.062908
*******************************************************************************
--------------------------
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= 0.699431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4728828305 12.8677963875
2 0.6235911314 16.9687778661
3 0.6933161769 18.8660928683
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.757137845399939
@@ 3 2 -108.606429544532517
@@ 3 3 -108.536704499030606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2860 %
Double Excitation Contribution (+/-): 0.2678 % / 1.4462 %
||T1||/||T2|| : 7.5725
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 | | 0.929747 |
| 7 5 | 2 1 | 67 | | -0.327905 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028219 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.026195 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030639 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.052741 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.034286 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.027007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0666 %
Double Excitation Contribution (+/-): 0.4078 % / 1.5256 %
||T1||/||T2|| : 7.1220
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 | | 0.198892 |
| 3 1 | 1 2 | 16 | | 0.957758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032441 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.042100 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029468 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041481 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3957 %
Double Excitation Contribution (+/-): 0.3554 % / 1.2489 %
||T1||/||T2|| : 7.8316
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 | | 0.949896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027302 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026005 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.029202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025332
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= 0.693316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472877 12.867630
2 0.623577 16.968386
3 0.693316 18.866100
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.536704234333769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2860 %
Double Excitation Contribution (+/-): 0.2678 % / 1.4462 %
||T1||/||T2|| : 7.5725
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 | | 0.929747 |
| 7 5 | 2 1 | 67 | | -0.327904 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028219 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.026196 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030639 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.052741 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.034286 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.027007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0666 %
Double Excitation Contribution (+/-): 0.4078 % / 1.5256 %
||T1||/||T2|| : 7.1220
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 | | 0.198839 |
| 3 1 | 1 2 | 16 | | 0.957770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032442 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.042100 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029468 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041482 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3958 %
Double Excitation Contribution (+/-): 0.3554 % / 1.2489 %
||T1||/||T2|| : 7.8316
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 | | 0.949903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027302 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026006 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.029202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025332
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= 0.623577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472941 12.869389
2 0.623608 16.969233
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.606412827544602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2945 %
Double Excitation Contribution (+/-): 0.2666 % / 1.4389 %
||T1||/||T2|| : 7.5918
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 | | 0.929816 |
| 7 5 | 2 1 | 67 | | -0.327835 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028115 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.026142 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030500 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.052531 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.034205 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.026892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0784 %
Double Excitation Contribution (+/-): 0.4052 % / 1.5164 %
||T1||/||T2|| : 7.1442
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 | | 0.198747 |
| 3 1 | 1 2 | 16 | | 0.957861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032252 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041947 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029410 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041328 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027725
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473068 12.872828
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473068 12.872831
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 -108.756952816129100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3114 %
Double Excitation Contribution (+/-): 0.2644 % / 1.4241 %
||T1||/||T2|| : 7.6304
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 | | 0.929946 |
| 7 5 | 2 1 | 67 | | -0.327697 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.027922 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.026045 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030244 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.052097 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.034029 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.026686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025989
*******************************************************************************
--------------------------
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= 0.968490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7402548007 20.1433577956
2 0.7444498627 20.2575112377
3 0.8949486855 24.3527925293
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.489765875200547
@@ 4 2 -108.485570813266577
@@ 4 3 -108.335071990419550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0682 %
Double Excitation Contribution : 4.9318 %
||T1||/||T2|| : 4.3905
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 | | 0.685839 |
| 3 2 | 1 1 | 17 | | 0.685839 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047620 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.046148 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.046148 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0924 %
Double Excitation Contribution : 4.9076 %
||T1||/||T2|| : 4.4019
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 | | 0.686060 |
| 3 2 | 1 1 | 17 | | -0.686060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010174 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010174 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014390 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.012467 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013089 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012349 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014390 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.012467 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012349 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.022077 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.017225 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036716 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.022928 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014390 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012349 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.012467 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013089 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014390 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012349 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.012467 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015121 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015121 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015121 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015121 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.029741 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.012693 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.022077 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036716 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.017225 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.022928 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.029741 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.012693 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.009187 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043064 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.014498 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.019195 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043064 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.010212 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.021619 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010223 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.041514 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022967 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010223 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.023096 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.035118 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.013695 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.023693 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.012011 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010223 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | -0.009187 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043064 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.010212 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.021619 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.041514 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022967 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010223 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043064 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.014498 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.019195 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.023096 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.035118 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.013695 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.023693 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.012011 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.011530 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009165 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.011419 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009973 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.037748 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.024263 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.011530 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009165 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.008938 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.011419 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009973 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.037748 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.024263 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008938 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010985 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010985 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.021605 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014666 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.009171 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | -0.009973 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.019028 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014666 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | 0.009973 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.019028 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014666 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.021605 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014666 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.009171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.008861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0159 %
Double Excitation Contribution : 91.9841 %
||T1||/||T2|| : 0.2952
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 | | 0.278629 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.424302 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.732303 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.259718 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.259718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.056625
Printed all double excitations greater than 0.191817
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= 0.894949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740439 20.148380
2 0.744638 20.262634
3 0.896948 24.407208
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= 0.896948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740436 20.148284
2 0.744634 20.262535
3 0.896896 24.405772
Converged root to diff. 0.000053 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.333125015751193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0997 %
Double Excitation Contribution : 4.9003 %
||T1||/||T2|| : 4.4053
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 | | 0.685951 |
| 3 2 | 1 1 | 17 | | 0.685951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047416 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045946 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045946 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195038
Printed all double excitations greater than 0.044273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1261 %
Double Excitation Contribution : 4.8739 %
||T1||/||T2|| : 4.4179
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 | | 0.686181 |
| 3 2 | 1 1 | 17 | | -0.686181 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010166 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010166 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014371 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.012464 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013045 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012325 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014371 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.012464 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012325 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.022042 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.017206 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036454 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.022813 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014371 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012325 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.012464 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013045 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014371 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012325 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.012464 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015087 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015087 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015087 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015087 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.029572 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.012646 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.022042 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036454 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.017206 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.022813 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.029572 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.012646 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.009182 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042863 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.014483 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.019161 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042863 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.010201 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.021580 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010196 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.041284 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022838 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010196 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.023063 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.034949 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.013663 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.023648 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.012001 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010196 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | -0.009182 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042863 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.010201 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.021580 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.041284 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022838 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010196 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042863 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.014483 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.019161 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.023063 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.034949 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.013663 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.023648 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.012001 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.011482 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009144 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.011405 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009962 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.037471 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.024136 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.011482 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009144 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.008931 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.011405 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009962 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.037471 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.024136 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008931 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010976 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010976 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.021547 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014649 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.009161 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | -0.009918 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.018986 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014649 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | 0.009918 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.018986 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014649 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.021547 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014649 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.009161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.008831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3752 %
Double Excitation Contribution : 91.6248 %
||T1||/||T2|| : 0.3023
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 | | 0.284966 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.424723 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.729545 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.259434 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.259434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.057880
Printed all double excitations greater than 0.191442
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= 0.744634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740796 20.158082
2 0.745001 20.272514
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= 0.745001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740795 20.158066
2 0.745001 20.272498
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 -108.485020077601831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1583 %
Double Excitation Contribution : 4.8417 %
||T1||/||T2|| : 4.4333
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 | | 0.686160 |
| 3 2 | 1 1 | 17 | | 0.686160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047041 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045574 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045574 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195098
Printed all double excitations greater than 0.044008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1886 %
Double Excitation Contribution : 4.8114 %
||T1||/||T2|| : 4.4479
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 | | 0.686405 |
| 3 2 | 1 1 | 17 | | -0.686405 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010148 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010148 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014334 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.012459 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.012960 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012281 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014334 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.012459 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012281 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.021974 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.017169 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035979 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.022600 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014334 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012281 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.012459 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.012960 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014334 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012281 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.012459 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015024 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015024 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015024 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015024 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.029258 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.012554 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.021974 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035979 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.017169 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.022600 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.029258 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.012554 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.009172 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042491 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.014452 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.019095 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042491 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.010180 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.021504 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010147 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.040860 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022597 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010147 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.022996 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.034634 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.013601 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.023563 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.011982 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010147 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | -0.009172 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042491 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.010180 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.021504 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.040860 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022597 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010147 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042491 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.014452 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.019095 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.022996 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.034634 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.013601 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.023563 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.011982 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.011389 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009104 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.011380 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009941 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.036961 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.023897 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.011389 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009104 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.008917 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.011380 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009941 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.036961 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.023897 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008917 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010961 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010961 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.021428 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014614 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.009139 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | -0.009820 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.018899 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014614 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | 0.009820 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.018899 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014614 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.021428 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014614 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.009139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.008774
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740802 20.158253
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.489218469845952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1583 %
Double Excitation Contribution : 4.8417 %
||T1||/||T2|| : 4.4333
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 | | 0.686160 |
| 3 2 | 1 1 | 17 | | 0.686160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047041 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045574 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045574 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195098
Printed all double excitations greater than 0.044008
*******************************************************************************
--------------------------
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= 0.973048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7327342894 19.9387142722
2 0.7454267620 20.2840940223
3 0.8768967936 23.8615755635
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.497286386536388
@@ 4 2 -108.484593913877376
@@ 4 3 -108.353123882303677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5491 %
Double Excitation Contribution (+/-): 0.3060 % / 1.1449 %
||T1||/||T2|| : 8.2415
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 | | 0.697025 |
| 3 2 | 1 1 | 17 | | 0.697025 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004853 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004853 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006212 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005449 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007307 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006265 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006167 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005130 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010605 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008455 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016972 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.010828 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007307 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006167 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006265 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006212 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005449 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007947 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008493 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007947 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010840 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015245 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006217 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005555 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005130 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010605 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016972 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008455 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010828 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010840 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.015245 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005555 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006217 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006700 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020227 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007642 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009781 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018954 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005045 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010543 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010677 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014308 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.021661 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010573 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011506 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005251 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009538 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011806 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013310 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017970 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005701 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007153 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007596 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012010 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006096 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006700 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018954 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005045 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010677 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014308 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021661 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010573 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011506 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005251 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020227 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007642 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009781 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009538 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011806 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013310 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017970 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005701 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007153 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007596 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012010 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006096 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010543 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.006443 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005738 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004962 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018272 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.011766 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006443 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005738 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004962 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018272 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.011766 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005357 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005357 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006861 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.011890 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007650 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.005034 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005792 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005617 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.007398 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005792 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007398 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005617 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006861 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011890 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007650 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.004818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4188 %
Double Excitation Contribution (+/-): 0.3229 % / 1.2583 %
||T1||/||T2|| : 7.8895
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 | | 0.698033 |
| 3 2 | 1 1 | 17 | | -0.698033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006120 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005148 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005148 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006400 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005585 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006400 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005585 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005638 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011268 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008787 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.018106 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011610 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006400 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005585 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006400 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005585 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.008342 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005314 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005314 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006091 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006488 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006091 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011903 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015880 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006487 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005615 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005638 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011268 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.018106 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008787 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.011610 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011903 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.015880 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005615 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006487 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006818 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022566 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007796 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010021 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020525 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011930 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010733 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005283 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.014356 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021962 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010405 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011474 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005283 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009532 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.011809 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.013270 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.018078 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005677 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007164 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007558 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012088 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006140 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005283 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006818 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020525 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010733 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014356 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021962 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010405 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011474 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005283 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022566 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007796 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010021 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009532 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011809 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013270 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018078 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005677 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007164 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007558 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012088 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006140 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011930 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.006496 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005634 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018636 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012266 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006496 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005634 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.018636 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012266 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005403 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005403 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007994 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.006193 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.013189 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009602 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005740 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005304 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.007030 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005304 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007030 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.006193 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007994 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.013189 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009602 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.005030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0131 %
Double Excitation Contribution (+/-): 0.8535 % / 99.1335 %
||T1||/||T2|| : 0.0114
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 | | 0.007787 |
| 3 2 | 1 1 | 17 | | -0.007787 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.438926 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.753912 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.279001 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.279001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.002287
Printed all double excitations greater than 0.199987
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= 0.876897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732956 19.944745
2 0.745666 20.290611
3 0.879792 23.940347
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= 0.879792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.732955 19.944724
2 0.745666 20.290591
3 0.879707 23.938051
Converged root to diff. 0.000084 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.350313460788598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5622 %
Double Excitation Contribution (+/-): 0.3032 % / 1.1346 %
||T1||/||T2|| : 8.2796
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 | | 0.697069 |
| 3 2 | 1 1 | 17 | | 0.697069 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004850 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004850 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006201 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005447 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007293 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006263 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006148 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005116 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010577 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008439 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016829 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.010766 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007293 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006148 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006263 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006201 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005447 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007917 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008454 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007917 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010746 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015148 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006189 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005515 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005116 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010577 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016829 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008439 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010766 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010746 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.015148 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005515 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006189 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006694 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020085 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007632 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009756 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018821 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005038 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010517 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010652 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014191 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.021504 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010484 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011422 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005232 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009518 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011784 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013203 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017856 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005673 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007130 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007573 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011980 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006088 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006694 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018821 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005038 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010652 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014191 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021504 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010484 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011422 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005232 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020085 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007632 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009756 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009518 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011784 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013203 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017856 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005673 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007130 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007573 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011980 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006088 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010517 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.006414 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005724 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004950 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018126 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.011701 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006414 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005724 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004950 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018126 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.011701 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005353 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005353 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006832 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.011852 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007638 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.005027 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005755 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005582 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.007376 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005755 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007376 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005582 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006832 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011852 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007638 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.004796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.3198 % / 1.2467 %
||T1||/||T2|| : 7.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.698084 |
| 3 2 | 1 1 | 17 | | -0.698084 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006126 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005144 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005144 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006389 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005583 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006389 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005583 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005624 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011241 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008771 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017948 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011542 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006389 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005583 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006389 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005583 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.008286 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005277 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005277 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006083 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006467 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006083 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011808 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015770 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006456 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005572 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005624 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011241 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017948 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008771 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.011542 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011808 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.015770 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005572 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006456 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006812 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022423 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007785 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009994 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020389 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011899 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010707 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005263 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.014233 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021798 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010311 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011385 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005263 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009510 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.011785 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.013158 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.017959 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005649 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007140 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007534 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012057 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006133 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005263 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006812 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020389 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010707 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014233 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021798 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010311 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011385 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005263 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022423 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007785 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009994 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009510 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011785 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013158 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017959 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005649 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007140 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007534 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012057 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006133 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011899 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.006462 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005618 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018466 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012188 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006462 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005618 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.018466 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012188 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005396 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005396 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007963 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.006174 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.013147 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009585 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005731 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005269 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.007017 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005269 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007017 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.006174 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007963 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.013147 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009585 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.005006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0120 %
Double Excitation Contribution (+/-): 0.8520 % / 99.1361 %
||T1||/||T2|| : 0.0109
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 | | 0.007431 |
| 3 2 | 1 1 | 17 | | -0.007431 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.440912 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.752200 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.279187 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.279187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.002189
Printed all double excitations greater than 0.199988
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= 0.745666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733248 19.952692
2 0.745980 20.299155
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= 0.745980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733248 19.952690
2 0.745980 20.299153
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 -108.484040521741477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5792 %
Double Excitation Contribution (+/-): 0.2996 % / 1.1212 %
||T1||/||T2|| : 8.3296
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 | | 0.697122 |
| 3 2 | 1 1 | 17 | | 0.697122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004838 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004838 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006183 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005444 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007274 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006258 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006129 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005098 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010551 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008424 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016631 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.010673 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007274 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006129 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006258 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006183 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005444 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007884 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008415 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007884 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010618 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015002 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006136 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005458 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005098 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010551 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016631 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008424 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010673 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010618 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.015002 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005458 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006136 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006684 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019929 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007616 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009726 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018671 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005027 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010483 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010620 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014047 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.021310 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010377 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011324 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005210 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009490 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011752 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013075 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017721 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005643 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007104 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007542 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011942 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006078 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006684 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018671 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005027 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010620 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014047 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021310 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010377 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011324 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005210 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019929 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007616 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009726 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009490 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011752 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013075 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017721 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005643 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007104 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007542 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011942 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006078 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010483 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.006362 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005716 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004943 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017913 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.011597 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006362 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005716 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004943 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017913 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.011597 |
| 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 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006795 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.011793 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007618 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.005016 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005695 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005517 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.007357 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004768 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005695 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007357 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004768 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005517 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006795 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011793 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007618 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.004768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4523 %
Double Excitation Contribution (+/-): 0.3160 % / 1.2317 %
||T1||/||T2|| : 7.9757
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 | | 0.698149 |
| 3 2 | 1 1 | 17 | | -0.698149 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006117 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005129 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005129 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006372 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005581 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006372 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005581 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005602 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011212 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008755 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017730 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011442 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006372 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005581 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006372 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005581 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.008214 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005237 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005237 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006071 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006445 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006071 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011671 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015603 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006396 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005510 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005602 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011212 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017730 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008755 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.011442 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011671 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.015603 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005510 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006396 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006802 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022256 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007769 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009963 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020233 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011859 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010675 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005238 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.014082 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021601 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010200 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011282 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005238 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009481 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.011753 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.013025 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.017822 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005618 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007115 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007502 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012018 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006124 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005238 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006802 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020233 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010675 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014082 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021601 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010200 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011282 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005238 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022256 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007769 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009963 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009481 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011753 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013025 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017822 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005618 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007115 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007502 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012018 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006124 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011859 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.006404 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005607 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018230 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012071 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006404 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005607 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.018230 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012071 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005383 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005383 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007922 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.006141 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.013085 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009561 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005718 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005217 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.007002 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005217 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007002 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.006141 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007922 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.013085 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009561 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.004976
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.733248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.733273 19.953385
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.496747241406013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5804 %
Double Excitation Contribution (+/-): 0.2993 % / 1.1203 %
||T1||/||T2|| : 8.3333
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 | | 0.697127 |
| 3 2 | 1 1 | 17 | | 0.697127 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004839 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004839 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006181 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005444 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007272 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006258 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006126 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005096 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010547 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008423 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016622 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.010670 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007272 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006126 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006258 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006181 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005444 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007879 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008409 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007879 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010610 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014992 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006133 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005455 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005096 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010547 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016622 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008423 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010670 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010610 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.014992 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005455 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006133 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006681 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019915 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007614 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009724 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018657 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005026 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010475 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010616 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014038 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.021298 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010371 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011317 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005208 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009487 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011749 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013067 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017713 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005640 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007101 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007539 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011939 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006078 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006681 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018657 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005026 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010616 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014038 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021298 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010371 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011317 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005208 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019915 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007614 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009724 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009487 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011749 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013067 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017713 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005640 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007101 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007539 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011939 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006078 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010475 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.006357 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005714 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004942 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017902 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.011592 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006357 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005714 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004942 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017902 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.011592 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005344 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005344 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006792 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.011787 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007617 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.005015 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005690 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005513 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.007355 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004769 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005690 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007355 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004769 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005513 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006792 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011787 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007617 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.004766
*******************************************************************************
--------------------------
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= 0.650017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5563619865 15.1393797752
2 0.6055057779 16.4766503625
3 0.6462408774 17.5851088062
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.673658689392553
@@ 5 2 -108.624514898064845
@@ 5 3 -108.583779798551149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9281 %
Double Excitation Contribution : 4.0719 %
||T1||/||T2|| : 4.8537
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 | | -0.658803 |
| 6 2 | 2 1 | 58 | | 0.209621 |
| 7 3 | 1 1 | 73 | | 0.658803 |
| 7 3 | 2 1 | 74 | | -0.209621 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.066089 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.066089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195886
Printed all double excitations greater than 0.040358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9245 %
Double Excitation Contribution : 6.0755 %
||T1||/||T2|| : 3.9319
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 | | -0.375596 |
| 5 1 | 1 2 | 29 | | 0.818523 |
| 6 2 | 1 1 | 57 | | -0.227382 |
| 7 3 | 1 1 | 73 | | -0.227382 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.067409 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079303 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054217 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049587 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054217 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049587 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.051845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193829
Printed all double excitations greater than 0.049297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7011 %
Double Excitation Contribution : 8.2989 %
||T1||/||T2|| : 3.3241
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 | | -0.715799 |
| 5 1 | 1 2 | 29 | | -0.450977 |
| 6 2 | 1 1 | 57 | | -0.278168 |
| 7 3 | 1 1 | 73 | | -0.278168 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.062613 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.063717 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.078104 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.078104 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.063717 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.062613 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.090313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191521
Printed all double excitations greater than 0.057616
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= 0.646241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556371 15.139633
2 0.605507 16.476684
3 0.646242 17.585138
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.583778734470968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9281 %
Double Excitation Contribution : 4.0719 %
||T1||/||T2|| : 4.8537
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 | | -0.658803 |
| 6 2 | 2 1 | 58 | | 0.209621 |
| 7 3 | 1 1 | 73 | | 0.658803 |
| 7 3 | 2 1 | 74 | | -0.209621 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.066089 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.066089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195886
Printed all double excitations greater than 0.040358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9244 %
Double Excitation Contribution : 6.0756 %
||T1||/||T2|| : 3.9318
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 | | -0.375545 |
| 5 1 | 1 2 | 29 | | 0.818555 |
| 6 2 | 1 1 | 57 | | -0.227362 |
| 7 3 | 1 1 | 73 | | -0.227362 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.067411 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079304 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054221 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049589 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054221 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049589 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.051845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193829
Printed all double excitations greater than 0.049297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7011 %
Double Excitation Contribution : 8.2989 %
||T1||/||T2|| : 3.3241
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 | | -0.715828 |
| 5 1 | 1 2 | 29 | | -0.450911 |
| 6 2 | 1 1 | 57 | | -0.278186 |
| 7 3 | 1 1 | 73 | | -0.278186 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.062608 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.063718 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.078104 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.078104 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.063718 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.062608 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.090316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191521
Printed all double excitations greater than 0.057616
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= 0.605507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556481 15.142631
2 0.605553 16.477947
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.624467263343931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9379 %
Double Excitation Contribution : 4.0621 %
||T1||/||T2|| : 4.8598
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 | | -0.658843 |
| 6 2 | 2 1 | 58 | | 0.209613 |
| 7 3 | 1 1 | 73 | | 0.658843 |
| 7 3 | 2 1 | 74 | | -0.209613 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065896 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195896
Printed all double excitations greater than 0.040309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9440 %
Double Excitation Contribution : 6.0560 %
||T1||/||T2|| : 3.9386
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 | | -0.375572 |
| 5 1 | 1 2 | 29 | | 0.818723 |
| 6 2 | 1 1 | 57 | | -0.227266 |
| 7 3 | 1 1 | 73 | | -0.227266 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.067258 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079092 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054103 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049531 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054103 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049531 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.051744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.193849
Printed all double excitations greater than 0.049218
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556611 15.146142
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556610 15.146134
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.673410474867879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9487 %
Double Excitation Contribution : 4.0513 %
||T1||/||T2|| : 4.8666
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 | | -0.658879 |
| 6 2 | 2 1 | 58 | | 0.209626 |
| 7 3 | 1 1 | 73 | | 0.658879 |
| 7 3 | 2 1 | 74 | | -0.209626 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065688 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195907
Printed all double excitations greater than 0.040256
*******************************************************************************
--------------------------
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= 0.586885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4722492814 12.8505566381
2 0.5125124902 13.9461742821
3 0.5841099317 15.8944397725
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.757771394552194
@@ 5 2 -108.717508185759598
@@ 5 3 -108.645910744213836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3166 %
Double Excitation Contribution (+/-): 0.1682 % / 0.5152 %
||T1||/||T2|| : 12.0549
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 | | 0.639282 |
| 6 2 | 2 1 | 58 | | -0.275688 |
| 7 3 | 1 1 | 73 | | 0.639282 |
| 7 3 | 2 1 | 74 | | -0.275688 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003647 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003647 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011660 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007329 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008985 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006337 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004961 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003569 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.005536 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003525 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003697 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.008219 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003458 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004619 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003705 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006122 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004699 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003529 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003747 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003525 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003697 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.004619 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003705 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006122 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004699 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003529 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003747 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.008219 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003458 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005286 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008985 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008232 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006337 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.003844 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003605 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004823 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005260 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011660 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007329 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004961 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003569 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005536 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.004056 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003582 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.004056 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003582 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003609 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003689 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004223 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008727 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003615 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008727 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003615 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.004026 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003313 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008237 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006065 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008237 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006065 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004223 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003923 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005132 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005703 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003538 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003363 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004026 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003602 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005403 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004232 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004590 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007321 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004728 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008805 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004503 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003878 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003439 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004586 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005596 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003449 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008805 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004503 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005596 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003449 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006086 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003458 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004076 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003376 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003609 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003689 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008237 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006065 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004223 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003615 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003363 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008727 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003615 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004026 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.003313 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004223 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.003923 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008237 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006065 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005132 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005703 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003538 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008727 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.004026 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008805 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004503 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003449 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005596 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006086 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003458 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004590 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007321 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004728 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008805 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004503 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003878 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003439 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004586 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005596 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003449 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003602 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005403 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004232 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004076 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003376 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003525 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003525 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005286 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008232 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005260 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.003844 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003605 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.003307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2772 %
Double Excitation Contribution (+/-): 0.1377 % / 0.5851 %
||T1||/||T2|| : 11.7197
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 | | 0.654091 |
| 6 2 | 2 1 | 58 | | -0.252215 |
| 7 3 | 1 1 | 73 | | -0.654091 |
| 7 3 | 2 1 | 74 | | 0.252215 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012151 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007476 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006052 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010484 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006635 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005367 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005909 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003983 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.005615 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004336 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006097 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | -0.003866 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004213 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004174 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003829 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003521 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004052 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003430 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003897 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004084 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006394 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004055 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004310 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007080 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004972 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003964 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.004429 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003430 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003897 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.004055 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004310 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007080 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004972 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003964 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004429 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.004084 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006394 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007102 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.006052 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010484 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006366 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.005615 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003532 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004336 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006097 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | 0.003866 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004174 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003829 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003521 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004052 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006635 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012151 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007476 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005367 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005909 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003983 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004213 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003752 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003763 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004118 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008614 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003652 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003727 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008384 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006358 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004624 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004589 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.004081 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005023 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005898 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003808 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003973 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003475 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.003671 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004096 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003755 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006743 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.005014 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003520 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005096 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007774 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004889 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008632 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004414 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003634 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003819 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004778 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005556 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004063 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003752 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003763 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004624 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004589 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003973 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003475 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008614 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003652 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.003671 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004096 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003727 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004118 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004081 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008384 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006358 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005023 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005898 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003808 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003520 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003634 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005096 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007774 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004889 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008632 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004414 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003819 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004778 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005556 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003755 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006743 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005014 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004063 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003898 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004609 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004137 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005915 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003463 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005122 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003529 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005528 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003831 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003898 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004609 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004137 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005915 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007102 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003463 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006366 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005122 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003532 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003529 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005528 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.003401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5245 %
Double Excitation Contribution (+/-): 0.2952 % / 1.1803 %
||T1||/||T2|| : 8.1715
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 | | -0.446186 |
| 5 1 | 1 2 | 29 | | 0.849809 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.026919 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031287 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024294
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= 0.584110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472251 12.850606
2 0.512515 13.946251
3 0.584107 15.894352
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.645913963897570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3166 %
Double Excitation Contribution (+/-): 0.1682 % / 0.5152 %
||T1||/||T2|| : 12.0549
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 | | 0.639281 |
| 6 2 | 2 1 | 58 | | -0.275688 |
| 7 3 | 1 1 | 73 | | 0.639281 |
| 7 3 | 2 1 | 74 | | -0.275688 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003647 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003647 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011660 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007329 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008985 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006337 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004961 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003569 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.005536 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003525 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003697 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.008219 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003458 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004619 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003705 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006122 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004699 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003529 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003747 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003525 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003697 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.004619 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003705 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006122 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004699 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003529 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003747 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.008219 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003458 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005286 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008985 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008232 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006337 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.003844 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003605 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004823 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005260 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011660 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007329 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004961 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003569 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005536 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.004056 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003582 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.004056 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003582 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003609 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003689 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004223 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008727 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003615 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008727 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003615 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.004026 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003313 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008237 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006065 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008237 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006065 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004223 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003923 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005132 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005703 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003538 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003363 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004026 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003602 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005402 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004231 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004590 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007321 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004728 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008805 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004503 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003878 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003439 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004586 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005596 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003449 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008805 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004503 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005596 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003449 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006086 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003458 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004076 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003376 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003609 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003689 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008237 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006065 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004223 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003615 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003363 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008727 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003615 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004026 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.003313 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004223 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.003923 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008237 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006065 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005132 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005703 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003538 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008727 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.004026 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008805 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004503 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003449 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005596 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006086 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003458 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004590 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007321 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004728 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008805 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004503 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003878 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003439 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004586 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005596 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003449 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003602 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005402 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004231 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004076 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003376 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003525 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003525 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005286 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008232 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005260 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.003844 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003605 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.003307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2772 %
Double Excitation Contribution (+/-): 0.1377 % / 0.5851 %
||T1||/||T2|| : 11.7197
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 | | 0.654091 |
| 6 2 | 2 1 | 58 | | -0.252215 |
| 7 3 | 1 1 | 73 | | -0.654091 |
| 7 3 | 2 1 | 74 | | 0.252215 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012151 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007476 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006052 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010484 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006635 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005367 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005909 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003983 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.005615 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004336 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006097 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | -0.003866 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004213 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004174 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003829 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003521 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004052 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003430 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003897 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004084 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006394 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004055 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004310 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007080 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004972 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003964 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.004429 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003430 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003897 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.004055 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004310 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007080 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004972 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003964 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004429 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.004084 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006394 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007102 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.006052 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010484 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006366 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.005615 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003532 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004336 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006097 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | 0.003866 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004174 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003829 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003521 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004052 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006635 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012151 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007476 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005367 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005909 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003983 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004213 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003752 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003763 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004118 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008614 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003652 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003727 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008384 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006358 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004624 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004589 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.004081 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005023 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005898 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003808 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003973 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003475 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.003671 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004096 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003755 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006743 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.005014 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003520 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005096 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007774 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004889 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008632 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004414 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003634 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003819 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004778 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005556 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004063 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003752 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003763 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004624 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004589 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003973 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003475 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008614 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003652 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.003671 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004096 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003727 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004118 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004081 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008384 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006358 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005023 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005898 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003808 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003520 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003634 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005096 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007774 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004889 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008632 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004414 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003819 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004778 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005556 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003755 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006743 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005014 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004063 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003898 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004609 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004137 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005915 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003463 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005122 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003529 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005528 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003831 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003898 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004609 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004137 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005915 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007102 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003463 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006366 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005122 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003532 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003529 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005528 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.003401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5245 %
Double Excitation Contribution (+/-): 0.2952 % / 1.1803 %
||T1||/||T2|| : 8.1715
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 | | -0.446186 |
| 5 1 | 1 2 | 29 | | 0.849809 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.026919 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031287 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024294
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= 0.512515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472341 12.853050
2 0.512631 13.949392
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= 0.512631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472341 12.853048
2 0.512631 13.949389
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 -108.717390055874603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3181 %
Double Excitation Contribution (+/-): 0.1678 % / 0.5141 %
||T1||/||T2|| : 12.0682
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 | | 0.639284 |
| 6 2 | 2 1 | 58 | | -0.275679 |
| 7 3 | 1 1 | 73 | | 0.639284 |
| 7 3 | 2 1 | 74 | | -0.275679 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003638 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003638 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011629 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007320 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008956 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006327 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004954 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003567 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.005524 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003521 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003692 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.008200 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003456 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004597 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003690 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006101 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004691 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003523 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003742 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003521 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003692 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.004597 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003690 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006101 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004691 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003523 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003742 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.008200 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003456 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005262 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008956 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008223 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006327 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.003830 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003603 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004818 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005261 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011629 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007320 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004954 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003567 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005524 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.004048 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003581 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.004048 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003581 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003607 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003689 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004220 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008716 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003615 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008716 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003615 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.004024 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003304 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008228 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006063 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008228 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006063 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004220 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003914 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005125 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005696 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003534 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003357 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004024 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003587 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005395 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004227 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004581 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007314 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004725 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008796 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004501 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003874 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003436 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004583 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005594 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003448 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008796 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004501 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005594 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003448 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006077 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003456 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004073 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003376 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003607 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003689 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008228 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006063 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004220 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003615 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003357 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008716 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003615 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004024 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.003304 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004220 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.003914 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008228 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006063 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005125 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005696 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003534 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008716 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.004024 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008796 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004501 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003448 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005594 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006077 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003456 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004581 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007314 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004725 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008796 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004501 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003874 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003436 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004583 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005594 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003448 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003587 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005395 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004227 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004073 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003376 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003521 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003521 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005262 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008223 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005261 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.003830 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003603 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2788 %
Double Excitation Contribution (+/-): 0.1373 % / 0.5839 %
||T1||/||T2|| : 11.7325
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 | | 0.654103 |
| 6 2 | 2 1 | 58 | | -0.252194 |
| 7 3 | 1 1 | 73 | | -0.654103 |
| 7 3 | 2 1 | 74 | | 0.252194 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012118 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007467 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006023 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010474 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006637 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005351 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005901 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003980 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.005602 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004336 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006092 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | -0.003865 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004202 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004169 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003826 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003518 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004049 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003425 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003892 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004072 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006378 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004038 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004291 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007056 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004965 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003957 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.004423 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003425 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003892 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.004038 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004291 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007056 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004965 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003957 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004423 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.004072 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006378 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007075 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.006023 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010474 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006356 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.005602 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003530 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004336 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006092 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | 0.003865 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004169 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003826 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003518 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004049 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006637 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012118 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007467 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005351 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005901 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003980 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004202 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003751 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003763 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004117 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008602 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003652 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003718 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008376 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006356 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004618 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004588 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.004071 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005016 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005893 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003805 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003967 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003468 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.003665 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004094 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003740 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006731 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.005007 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003516 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005087 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007766 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004885 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008624 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004411 |
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003631 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003816 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004776 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005555 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004059 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003751 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003763 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004618 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004588 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003967 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003468 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008602 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003652 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.003665 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004094 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003718 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004117 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004071 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008376 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006356 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005016 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005893 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003805 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003516 |
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003631 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005087 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007766 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004885 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008624 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004411 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003816 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004776 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005555 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003740 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006731 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005007 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004059 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003894 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004605 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004136 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005907 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003458 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005121 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003524 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005523 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003831 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003894 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004605 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004136 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005907 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007075 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003458 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006356 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005121 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003530 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003524 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005523 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.003397
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472396 12.854553
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.757624542164578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3193 %
Double Excitation Contribution (+/-): 0.1675 % / 0.5132 %
||T1||/||T2|| : 12.0793
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 | | 0.639260 |
| 6 2 | 2 1 | 58 | | -0.275715 |
| 7 3 | 1 1 | 73 | | 0.639260 |
| 7 3 | 2 1 | 74 | | -0.275715 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003632 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003632 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011600 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007313 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008928 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006320 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004948 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003565 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.005516 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003519 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003690 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.008186 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003454 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004578 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003673 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006078 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004684 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003518 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003740 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003519 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003690 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.004578 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003673 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006078 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004684 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003518 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003740 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.008186 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003454 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005238 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008928 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008217 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006320 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.003825 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003602 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004815 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005262 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011600 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007313 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004948 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003565 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005516 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.004043 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003582 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.004043 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003582 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003607 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003688 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004217 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008704 |
| 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003614 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008704 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003614 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.004019 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008221 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006062 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008221 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006062 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004217 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003904 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005118 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005691 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003531 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003349 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004019 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003572 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005383 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004221 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004574 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007305 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004720 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008788 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004498 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003869 |
| 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003435 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004580 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005593 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003447 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008788 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004498 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005593 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003447 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006074 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003456 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004070 |
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003375 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003607 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003688 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008221 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006062 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004217 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003614 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003349 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008704 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003614 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004019 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004217 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.003904 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008221 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006062 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005118 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005691 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003531 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008704 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.004019 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008788 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004498 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003447 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005593 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006074 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003456 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004574 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007305 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004720 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008788 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004498 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003869 |
| 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003435 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004580 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005593 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003447 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003572 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005383 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004221 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004070 |
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003375 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003519 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003519 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005238 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008217 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005262 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.003825 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003602 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003300
*******************************************************************************
--------------------------
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= 0.747060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4665958289 12.6967183715
2 0.6955342995 18.9264510547
3 0.7396623518 20.1272364410
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.763424846997538
@@ 6 2 -108.534486376423672
@@ 6 3 -108.490358324100129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2696 %
Double Excitation Contribution : 6.7304 %
||T1||/||T2|| : 3.7226
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 | | 0.922750 |
| 6 1 | 2 2 | 18 | | -0.266715 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126475 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.053412 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.082006 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.070123 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.055838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193152
Printed all double excitations greater than 0.051886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2114 %
Double Excitation Contribution : 7.7886 %
||T1||/||T2|| : 3.4408
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 | | 0.947756 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.066945 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.094783 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.067929 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.098063 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.059385 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.075031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192053
Printed all double excitations greater than 0.055816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6250 %
Double Excitation Contribution : 5.3750 %
||T1||/||T2|| : 4.1958
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 | | 0.963358 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051919 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056725 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.070174 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.047473 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052623 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.056138 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050125 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194551
Printed all double excitations greater than 0.046368
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= 0.739662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466603 12.696903
2 0.695539 18.926588
3 0.739682 20.127765
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.490338906424100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2723 %
Double Excitation Contribution : 6.7277 %
||T1||/||T2|| : 3.7234
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 | | 0.922766 |
| 6 1 | 2 2 | 18 | | -0.266712 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126446 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.053404 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.081980 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.070114 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.055828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193155
Printed all double excitations greater than 0.051876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2161 %
Double Excitation Contribution : 7.7839 %
||T1||/||T2|| : 3.4419
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 | | 0.947783 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.066932 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.094745 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.067915 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.098025 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.059347 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.074989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192058
Printed all double excitations greater than 0.055799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6282 %
Double Excitation Contribution : 5.3718 %
||T1||/||T2|| : 4.1971
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 | | 0.963374 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051900 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056697 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.070145 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.047463 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052603 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.056109 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050100 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046354
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= 0.695539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466635 12.697783
2 0.695560 18.927141
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.534461032572864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2920 %
Double Excitation Contribution : 6.7080 %
||T1||/||T2|| : 3.7293
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 | | 0.922876 |
| 6 1 | 2 2 | 18 | | -0.266700 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126205 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.053338 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.081796 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.070034 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.055754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193176
Printed all double excitations greater than 0.051800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2488 %
Double Excitation Contribution : 7.7512 %
||T1||/||T2|| : 3.4498
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 | | 0.947965 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.066830 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.094469 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.067804 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.097723 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.059164 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.074715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192092
Printed all double excitations greater than 0.055682
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466810 12.702538
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466810 12.702537
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 -108.763211022663782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3870 %
Double Excitation Contribution : 6.6130 %
||T1||/||T2|| : 3.7579
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 | | 0.923383 |
| 6 1 | 2 2 | 18 | | -0.266696 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125010 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.052968 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.080939 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.069608 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.055393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.193274
Printed all double excitations greater than 0.051432
*******************************************************************************
--------------------------
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= 0.741366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4146879510 11.2842331617
2 0.6871624556 18.6986415933
3 0.7346918232 19.9919814775
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.815332724923493
@@ 6 2 -108.542858220344883
@@ 6 3 -108.495328852700581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5769 %
Double Excitation Contribution (+/-): 0.2777 % / 1.1455 %
||T1||/||T2|| : 8.3227
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 | | 0.933321 |
| 6 1 | 2 2 | 18 | | -0.325808 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024112 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044435 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030116 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8187 %
Double Excitation Contribution (+/-): 0.3044 % / 1.8768 %
||T1||/||T2|| : 6.6966
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 | | 0.948154 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032104 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.047648 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032985 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.047354 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.032098 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2176 %
Double Excitation Contribution (+/-): 0.3992 % / 1.3832 %
||T1||/||T2|| : 7.4233
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 | | 0.962641 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028333 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.031048 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.028856 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.032694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026701
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= 0.734692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414683 11.284108
2 0.687147 18.698218
3 0.734689 19.991917
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.495331238036457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5769 %
Double Excitation Contribution (+/-): 0.2777 % / 1.1455 %
||T1||/||T2|| : 8.3227
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 | | 0.933322 |
| 6 1 | 2 2 | 18 | | -0.325806 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024112 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044435 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030116 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8187 %
Double Excitation Contribution (+/-): 0.3044 % / 1.8769 %
||T1||/||T2|| : 6.6966
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 | | 0.948168 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032105 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.047649 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032986 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.047355 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.032099 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2177 %
Double Excitation Contribution (+/-): 0.3992 % / 1.3831 %
||T1||/||T2|| : 7.4234
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 | | 0.962653 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028334 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.031048 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.028856 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.032694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026701
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= 0.687147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414734 11.285483
2 0.687181 18.699160
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.542839176375551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5812 %
Double Excitation Contribution (+/-): 0.2769 % / 1.1419 %
||T1||/||T2|| : 8.3357
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 | | 0.933361 |
| 6 1 | 2 2 | 18 | | -0.325764 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024060 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044331 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030072 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8292 %
Double Excitation Contribution (+/-): 0.3029 % / 1.8679 %
||T1||/||T2|| : 6.7131
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 | | 0.948254 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032051 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.047497 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032928 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.047198 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.031990 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029467
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414972 11.291952
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414972 11.291955
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 -108.815048957303901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.2732 % / 1.1249 %
||T1||/||T2|| : 8.3979
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 | | 0.933530 |
| 6 1 | 2 2 | 18 | | -0.325600 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.023823 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.043837 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.029856 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023648
*******************************************************************************
--------------------------
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= 0.747060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4665958289 12.6967183715
2 0.6955342995 18.9264510547
3 0.7396623518 20.1272364410
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.763424846997538
@@ 7 2 -108.534486376423985
@@ 7 3 -108.490358324100072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2696 %
Double Excitation Contribution : 6.7304 %
||T1||/||T2|| : 3.7226
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 | | 0.922750 |
| 7 1 | 2 2 | 18 | | -0.266715 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.082006 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126475 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.053412 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.055838 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.070123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193152
Printed all double excitations greater than 0.051886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2114 %
Double Excitation Contribution : 7.7886 %
||T1||/||T2|| : 3.4408
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 | | 0.947756 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.067929 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.059385 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.098063 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.066945 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.094783 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.075031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192053
Printed all double excitations greater than 0.055816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6250 %
Double Excitation Contribution : 5.3750 %
||T1||/||T2|| : 4.1958
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 | | 0.963358 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051919 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052623 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.056138 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050125 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.047473 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056725 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063975 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.070174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194551
Printed all double excitations greater than 0.046368
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= 0.739662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466603 12.696903
2 0.695539 18.926588
3 0.739682 20.127765
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.490338906424043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2723 %
Double Excitation Contribution : 6.7277 %
||T1||/||T2|| : 3.7234
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 | | 0.922766 |
| 7 1 | 2 2 | 18 | | -0.266712 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.081980 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126446 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.053404 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.055828 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.070114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193155
Printed all double excitations greater than 0.051876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2161 %
Double Excitation Contribution : 7.7839 %
||T1||/||T2|| : 3.4419
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 | | 0.947783 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.067915 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.059347 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.098025 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.066932 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.094745 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.074989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192058
Printed all double excitations greater than 0.055799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6282 %
Double Excitation Contribution : 5.3718 %
||T1||/||T2|| : 4.1971
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 | | 0.963374 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051900 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052603 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.056109 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050100 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.047463 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056697 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063946 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.070145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046354
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= 0.695539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466635 12.697783
2 0.695560 18.927141
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.534461032573191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2920 %
Double Excitation Contribution : 6.7080 %
||T1||/||T2|| : 3.7293
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 | | 0.922876 |
| 7 1 | 2 2 | 18 | | -0.266700 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.081796 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126205 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.053338 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.055754 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.070034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193176
Printed all double excitations greater than 0.051800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2488 %
Double Excitation Contribution : 7.7512 %
||T1||/||T2|| : 3.4498
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 | | 0.947965 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.067804 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.059164 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.097723 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.066830 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.094469 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.074715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192092
Printed all double excitations greater than 0.055682
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466810 12.702538
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466810 12.702537
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 -108.763211022663782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3870 %
Double Excitation Contribution : 6.6130 %
||T1||/||T2|| : 3.7579
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 | | 0.923383 |
| 7 1 | 2 2 | 18 | | -0.266696 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.080939 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125010 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.052968 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.055393 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.069608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.193274
Printed all double excitations greater than 0.051432
*******************************************************************************
--------------------------
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= 0.741366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4146879510 11.2842331617
2 0.6871624556 18.6986415932
3 0.7346918232 19.9919814775
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.815332724923493
@@ 7 2 -108.542858220345167
@@ 7 3 -108.495328852700538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5769 %
Double Excitation Contribution (+/-): 0.2777 % / 1.1455 %
||T1||/||T2|| : 8.3227
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 | | 0.933321 |
| 7 1 | 2 2 | 18 | | -0.325808 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024384 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044435 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024112 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8187 %
Double Excitation Contribution (+/-): 0.3044 % / 1.8768 %
||T1||/||T2|| : 6.6966
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 | | 0.948154 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032985 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.047354 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032104 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.047648 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.032098 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2176 %
Double Excitation Contribution (+/-): 0.3992 % / 1.3832 %
||T1||/||T2|| : 7.4233
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 | | 0.962641 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.031048 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.028856 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028333 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.032694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026701
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= 0.734692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414683 11.284108
2 0.687147 18.698218
3 0.734689 19.991917
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.495331238036400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5769 %
Double Excitation Contribution (+/-): 0.2777 % / 1.1455 %
||T1||/||T2|| : 8.3227
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 | | 0.933322 |
| 7 1 | 2 2 | 18 | | -0.325806 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024384 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044435 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024112 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8187 %
Double Excitation Contribution (+/-): 0.3044 % / 1.8769 %
||T1||/||T2|| : 6.6966
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 | | 0.948168 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032986 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.047355 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032105 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.047649 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.032099 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2177 %
Double Excitation Contribution (+/-): 0.3992 % / 1.3831 %
||T1||/||T2|| : 7.4234
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 | | 0.962653 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.031048 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.028856 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028334 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.032694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026701
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= 0.687147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414734 11.285483
2 0.687181 18.699160
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.542839176375836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5812 %
Double Excitation Contribution (+/-): 0.2769 % / 1.1419 %
||T1||/||T2|| : 8.3357
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 | | 0.933361 |
| 7 1 | 2 2 | 18 | | -0.325764 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024323 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044331 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024060 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8292 %
Double Excitation Contribution (+/-): 0.3029 % / 1.8679 %
||T1||/||T2|| : 6.7131
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 | | 0.948254 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032928 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.047198 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032051 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.047497 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.031990 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197817
Printed all double excitations greater than 0.029467
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414972 11.291952
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414972 11.291955
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 -108.815048957303901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.2732 % / 1.1249 %
||T1||/||T2|| : 8.3979
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 | | 0.933530 |
| 7 1 | 2 2 | 18 | | -0.325600 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024032 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.043837 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.023823 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.029856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023648
*******************************************************************************
--------------------------
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= 0.945753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5459232928 14.8553284697
2 0.5554746771 15.1152348575
3 0.9378200532 25.5193817880
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.684097383112714
@@ 8 2 -108.674545998817479
@@ 8 3 -108.292200622697337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2222 %
Double Excitation Contribution : 2.7778 %
||T1||/||T2|| : 5.9161
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 | | 0.657501 |
| 6 3 | 2 1 | 34 | | -0.227257 |
| 7 2 | 1 1 | 17 | | -0.657501 |
| 7 2 | 2 1 | 18 | | 0.227257 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009005 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008285 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012029 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007404 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008980 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006823 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010064 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009328 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007495 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006821 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.015563 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.007226 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010064 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008553 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010973 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007713 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008546 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007695 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007404 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008980 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006823 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010064 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010973 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007713 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009328 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007495 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006821 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.008546 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007695 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009005 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008285 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012029 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.015563 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.007226 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010064 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008553 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007675 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007496 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016716 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012599 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007644 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007226 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017885 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.007226 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.008152 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.009610 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016716 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012599 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007644 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.008680 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009828 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.012155 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007835 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017885 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.008152 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006927 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006927 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007156 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007156 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018118 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009160 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018118 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009160 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011312 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.006709 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011312 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006709 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008889 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006845 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007675 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007496 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007644 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017885 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.007226 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017885 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007226 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.008152 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.009610 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016716 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012599 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.008680 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016716 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012599 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009828 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.012155 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007644 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007835 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.008152 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018118 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009160 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.006709 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006927 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007156 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006927 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018118 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009160 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007156 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011312 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006709 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011312 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008889 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006845 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009005 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008285 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010064 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010451 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.014638 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009691 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.006960 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006711 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009844 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006912 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.008352 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015701 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012029 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.010405 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.009771 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010064 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007197 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.012492 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.012723 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010973 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.013047 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006720 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008613 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008175 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007713 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.022064 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016274 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009005 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008285 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.006960 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010064 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007197 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.022064 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016274 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006912 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006711 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.008352 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015701 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012029 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010405 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.009771 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010064 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010451 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.012492 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.012723 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010973 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.013047 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006720 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008613 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.008175 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007713 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.014638 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009691 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.009844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197203
Printed all double excitations greater than 0.006667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8510 %
Double Excitation Contribution : 4.1490 %
||T1||/||T2|| : 4.8065
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 | | 0.658556 |
| 6 3 | 2 1 | 34 | | -0.209484 |
| 7 2 | 1 1 | 17 | | 0.658556 |
| 7 2 | 2 1 | 18 | | -0.209484 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067606 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2198 %
Double Excitation Contribution : 6.7802 %
||T1||/||T2|| : 3.7079
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 | | -0.216296 |
| 6 3 | 2 1 | 34 | | -0.641609 |
| 7 2 | 1 1 | 17 | | 0.216361 |
| 7 2 | 2 1 | 18 | | 0.641817 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.063772 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.063753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.193101
Printed all double excitations greater than 0.052078
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= 0.937820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545941 14.855810
2 0.555501 15.115953
3 0.937847 25.520125
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.292173293059534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2226 %
Double Excitation Contribution : 2.7774 %
||T1||/||T2|| : 5.9165
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 | | 0.657502 |
| 6 3 | 2 1 | 34 | | -0.227260 |
| 7 2 | 1 1 | 17 | | -0.657501 |
| 7 2 | 2 1 | 18 | | 0.227260 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009005 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008284 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012029 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007408 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008980 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006823 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010064 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009328 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007495 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006821 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.015563 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.007226 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010064 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008553 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010973 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007713 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008546 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007695 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007408 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008980 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006823 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010064 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010973 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007713 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009328 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007495 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006821 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.008546 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007695 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009005 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008284 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012029 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.015563 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.007226 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010064 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008553 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007675 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007496 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016715 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012599 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007645 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007226 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017885 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.007226 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.008153 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.009605 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016715 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012599 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007645 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.008674 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009828 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.012154 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007835 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017885 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.008153 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006927 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006927 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007156 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007156 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018118 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009161 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018118 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009161 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011312 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.006709 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011312 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006709 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008889 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006845 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007675 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007496 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007645 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017885 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.007226 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017885 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007226 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.008153 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.009605 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016715 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012599 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.008674 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016715 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012599 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009828 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.012154 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007645 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007835 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.008153 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018118 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009161 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.006709 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006927 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007156 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006927 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018118 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009161 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007156 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011312 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006709 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011312 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008889 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006845 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009005 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008284 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010064 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010451 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.014630 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009690 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.006958 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006710 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009839 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006910 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.008344 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015695 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012029 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.010404 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.009769 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010064 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007197 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.012485 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.012721 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010973 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.013043 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006719 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008610 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008174 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007713 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.022056 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016274 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009005 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008284 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.006958 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010064 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007197 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.022056 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016274 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006910 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006710 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.008344 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015695 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012029 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010404 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.009769 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010064 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010451 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.012485 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.012721 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010973 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.013043 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006719 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008610 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.008174 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007713 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.014630 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009690 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.009839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197203
Printed all double excitations greater than 0.006666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8530 %
Double Excitation Contribution : 4.1470 %
||T1||/||T2|| : 4.8077
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 | | 0.658568 |
| 6 3 | 2 1 | 34 | | -0.209471 |
| 7 2 | 1 1 | 17 | | 0.658568 |
| 7 2 | 2 1 | 18 | | -0.209471 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067570 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195809
Printed all double excitations greater than 0.040728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2251 %
Double Excitation Contribution : 6.7749 %
||T1||/||T2|| : 3.7095
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 | | -0.216300 |
| 6 3 | 2 1 | 34 | | -0.641629 |
| 7 2 | 1 1 | 17 | | 0.216364 |
| 7 2 | 2 1 | 18 | | 0.641837 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.063739 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.063720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.193106
Printed all double excitations greater than 0.052057
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= 0.555501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546798 14.879142
2 0.556613 15.146215
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= 0.556613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546796 14.879089
2 0.556611 15.146144
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.673410095270370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2552 %
Double Excitation Contribution : 2.7448 %
||T1||/||T2|| : 5.9525
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 | | 0.657586 |
| 6 3 | 2 1 | 34 | | -0.227357 |
| 7 2 | 1 1 | 17 | | -0.657586 |
| 7 2 | 2 1 | 18 | | 0.227357 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008962 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008272 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011911 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007389 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008957 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006831 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010051 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009305 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007486 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006821 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.015484 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.007216 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010051 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008557 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010911 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007696 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008513 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007689 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007389 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008957 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006831 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010051 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010911 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007696 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009305 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007486 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006821 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.008513 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007689 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008962 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008272 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011911 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.015484 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.007216 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010051 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008557 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007665 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007492 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016628 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012584 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007627 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007222 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017710 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.007222 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.008102 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.009414 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016628 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012584 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007627 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.008505 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009741 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.012080 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007769 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017710 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.008102 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006894 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006894 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007132 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007132 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018006 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009124 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018006 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009124 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011293 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.006701 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011293 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006701 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008835 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006840 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007665 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007492 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007627 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017710 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.007222 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017710 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007222 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.008102 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.009414 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016628 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012584 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.008505 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016628 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012584 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009741 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.012080 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007627 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007769 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.008102 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018006 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009124 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.006701 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006894 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007132 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006894 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018006 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009124 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007132 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011293 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006701 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011293 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008835 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006840 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008962 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008272 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010051 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010478 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.014191 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009671 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.006840 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006689 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009730 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006893 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.008126 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015297 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011911 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.010294 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.009699 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010051 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007237 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.012185 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.012599 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010911 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.012839 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006686 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008499 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008141 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007696 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.021562 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016199 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008962 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008272 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.006840 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010051 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007237 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.021562 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016199 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006893 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006689 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.008126 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015297 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011911 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010294 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.009699 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010051 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010478 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.012185 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.012599 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010911 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.012839 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006686 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008499 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.008141 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007696 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.014191 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009671 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.009730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197236
Printed all double excitations greater than 0.006627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9493 %
Double Excitation Contribution : 4.0507 %
||T1||/||T2|| : 4.8669
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 | | 0.658883 |
| 6 3 | 2 1 | 34 | | -0.209622 |
| 7 2 | 1 1 | 17 | | 0.658883 |
| 7 2 | 2 1 | 18 | | -0.209622 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.065673 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.065673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195907
Printed all double excitations greater than 0.040253
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.546796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546816 14.879622
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.683204607364218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2557 %
Double Excitation Contribution : 2.7443 %
||T1||/||T2|| : 5.9531
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 | | 0.657585 |
| 6 3 | 2 1 | 34 | | -0.227368 |
| 7 2 | 1 1 | 17 | | -0.657585 |
| 7 2 | 2 1 | 18 | | 0.227368 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008961 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008271 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011911 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007393 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008954 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006831 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010051 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009305 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007486 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006822 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.015482 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.007215 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010051 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008558 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010911 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007696 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008512 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007689 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007393 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008954 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006831 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010051 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010911 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007696 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009305 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007486 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006822 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.008512 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007689 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008961 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008271 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011911 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.015482 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.007215 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010051 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008558 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007665 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007492 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016625 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012584 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007627 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007222 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017709 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.007222 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.008104 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.009411 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016625 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012584 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007627 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.008504 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009740 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.012077 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007768 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017709 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.008104 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006893 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006893 |
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007131 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007131 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018005 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009126 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018005 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009126 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011293 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.006701 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011293 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006701 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008835 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006841 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007665 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007492 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007627 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017709 |
| 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.007222 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017709 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007222 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.008104 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.009411 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016625 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012584 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.008504 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016625 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012584 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009740 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.012077 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007627 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007768 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.008104 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018005 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009126 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.006701 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006893 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007131 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006893 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018005 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009126 |
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007131 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011293 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006701 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011293 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008835 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006841 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008961 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008271 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010051 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010479 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.014184 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009669 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.006836 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006688 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009722 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006891 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.008121 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015292 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011911 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.010292 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.009695 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010051 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007238 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.012180 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.012596 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010911 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.012834 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006684 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008495 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008140 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007696 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.021555 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016196 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008961 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008271 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.006836 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010051 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007238 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.021555 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016196 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006891 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006688 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.008121 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015292 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011911 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010292 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.009695 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010051 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010479 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.012180 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.012596 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010911 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.012834 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006684 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008495 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.008140 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007696 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.014184 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009669 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.009722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.006626
*******************************************************************************
--------------------------
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= 0.932407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5119105685 13.9297951596
2 0.5399818186 14.6936527336
3 0.9142756755 24.8787066802
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.718110107455004
@@ 8 2 -108.690038857272413
@@ 8 3 -108.315745000403922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2681 %
Double Excitation Contribution (+/-): 0.1400 % / 0.5919 %
||T1||/||T2|| : 11.6462
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 | | 0.654123 |
| 6 3 | 2 1 | 34 | | -0.252097 |
| 7 2 | 1 1 | 17 | | 0.654123 |
| 7 2 | 2 1 | 18 | | -0.252097 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003450 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004405 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004161 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003906 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004211 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004109 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005640 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004437 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004405 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004161 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003547 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003906 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004211 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003450 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007272 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004109 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005640 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006420 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004437 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003758 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003766 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008431 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006367 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004131 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003655 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004018 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003524 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003704 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003808 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004650 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004595 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004146 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005061 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005933 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003833 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008697 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004123 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003858 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006830 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.005058 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003537 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003646 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005147 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007827 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004912 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003556 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003843 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004796 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008689 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004434 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005567 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004085 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003758 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003766 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008697 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003655 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004123 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003808 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004650 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004595 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004146 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008431 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006367 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005061 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005933 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004131 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003833 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004018 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003524 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003704 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008689 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004434 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003537 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003646 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005147 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007827 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004912 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003556 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003843 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004796 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005567 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003858 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006830 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.005058 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004085 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003920 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004633 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003911 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004144 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004139 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004164 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006842 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004632 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004610 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004169 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004440 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007237 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005972 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.005017 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003992 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004457 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005129 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003474 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005481 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005956 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005562 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004159 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006485 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004268 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003998 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003839 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011744 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006374 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003920 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004633 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003911 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004144 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006420 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005129 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003474 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011744 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006374 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.004139 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.004169 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004440 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007237 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005972 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.005017 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003992 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004457 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004164 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005481 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005956 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005562 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004159 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006485 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004268 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003998 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003839 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007272 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006842 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004632 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004610 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.003422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7488 %
Double Excitation Contribution (+/-): 0.1746 % / 1.0766 %
||T1||/||T2|| : 8.8839
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 | | -0.661680 |
| 6 3 | 2 1 | 34 | | 0.231612 |
| 7 2 | 1 1 | 17 | | 0.661680 |
| 7 2 | 2 1 | 18 | | -0.231612 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.034713 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.034713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5515 %
Double Excitation Contribution (+/-): 0.9622 % / 77.4863 %
||T1||/||T2|| : 0.5241
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 | | 0.322226 |
| 6 3 | 2 1 | 34 | | -0.197010 |
| 7 2 | 2 1 | 18 | | -0.196963 |
| 8 1 | 1 2 | 9 | | -0.123718 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.200358 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.552014 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.178869 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.200356 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.552013 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.178867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.092847
Printed all double excitations greater than 0.177142
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= 0.914276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511933 13.930403
2 0.540041 14.695250
3 0.914716 24.890700
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= 0.914716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511932 13.930389
2 0.540040 14.695227
3 0.914708 24.890474
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.315312572696996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2682 %
Double Excitation Contribution (+/-): 0.1400 % / 0.5919 %
||T1||/||T2|| : 11.6465
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 | | 0.654124 |
| 6 3 | 2 1 | 34 | | -0.252093 |
| 7 2 | 1 1 | 17 | | 0.654124 |
| 7 2 | 2 1 | 18 | | -0.252093 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003450 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004405 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004161 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003906 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004211 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004109 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005639 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004437 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004405 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004161 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003547 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003906 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004211 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003450 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007271 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004109 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005639 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006420 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004437 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003758 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003766 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008431 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006367 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004131 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003655 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004018 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003524 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003704 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003809 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004650 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004595 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004144 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005059 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005933 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003833 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008696 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004122 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003857 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006830 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.005058 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003537 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003646 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005146 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007827 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004912 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003556 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003843 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004796 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008689 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004434 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005567 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004084 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003758 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003766 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008696 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003655 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004122 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003809 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004650 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004595 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004144 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008431 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006367 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005059 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005933 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004131 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003833 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004018 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003524 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003704 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008689 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004434 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003537 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003646 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005146 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007827 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004912 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003556 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003843 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004796 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005567 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003857 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006830 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.005058 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004084 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003920 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004633 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003911 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004144 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004139 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004164 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006841 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004632 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004610 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004169 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004440 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007235 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005972 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.005016 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003992 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004457 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005129 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003474 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005480 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005956 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005561 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004159 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006484 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004268 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003998 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003839 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011743 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006374 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003920 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004633 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003911 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004144 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006420 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005129 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003474 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011743 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006374 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.004139 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.004169 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004440 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007235 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005972 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.005016 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003992 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004457 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004164 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005480 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005956 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005561 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004159 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006484 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004268 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003998 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003839 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007271 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006841 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004632 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004610 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.003422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7501 %
Double Excitation Contribution (+/-): 0.1744 % / 1.0754 %
||T1||/||T2|| : 8.8887
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 | | -0.661687 |
| 6 3 | 2 1 | 34 | | 0.231606 |
| 7 2 | 1 1 | 17 | | 0.661687 |
| 7 2 | 2 1 | 18 | | -0.231606 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.034674 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.034674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.2255 %
Double Excitation Contribution (+/-): 0.9552 % / 76.8193 %
||T1||/||T2|| : 0.5346
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 | | 0.322626 |
| 6 3 | 2 1 | 34 | | -0.203908 |
| 7 2 | 2 1 | 18 | | -0.203940 |
| 8 1 | 1 2 | 9 | | -0.123257 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.199783 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.549512 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.177885 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.199783 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.549512 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.177886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.094288
Printed all double excitations greater than 0.176380
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= 0.540040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512588 13.948228
2 0.541131 14.724915
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= 0.541131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512587 13.948198
2 0.541129 14.724871
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.688891610626513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2784 %
Double Excitation Contribution (+/-): 0.1375 % / 0.5842 %
||T1||/||T2|| : 11.7292
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 | | 0.654096 |
| 6 3 | 2 1 | 34 | | -0.252210 |
| 7 2 | 1 1 | 17 | | 0.654096 |
| 7 2 | 2 1 | 18 | | -0.252210 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003428 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004397 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004134 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003897 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004199 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004078 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005610 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004423 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004397 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004134 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003531 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003897 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004199 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003428 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007081 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004078 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005610 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006361 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004423 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003752 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003763 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008379 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006357 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004117 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003651 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003963 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003465 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003664 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003724 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004621 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004589 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004069 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005017 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005894 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003806 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008602 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004092 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003743 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006726 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.005003 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003518 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003633 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005091 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007766 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004885 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003526 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003817 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004776 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008625 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004410 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005555 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004060 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003752 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003763 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008602 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003651 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004092 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003724 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004621 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004589 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004069 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008379 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006357 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005017 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005894 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004117 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003806 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003963 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003465 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003664 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008625 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004410 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003518 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003633 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005091 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007766 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004885 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003526 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003817 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004776 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005555 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003743 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006726 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.005003 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004060 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003896 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004606 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003896 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004136 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004091 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004176 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006651 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004611 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004552 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004041 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004292 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007058 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005905 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004966 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003961 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004427 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005121 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003487 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005356 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005904 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005523 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004078 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006382 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004208 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003981 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003830 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011501 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006342 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003896 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004606 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003896 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004136 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006361 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005121 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003487 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011501 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006342 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.004091 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.004041 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004292 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007058 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005905 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.004966 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003961 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004427 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004176 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005356 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005904 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005523 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004078 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006382 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004208 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003981 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003830 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007081 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006651 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004611 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004552 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.003398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7804 %
Double Excitation Contribution (+/-): 0.1715 % / 1.0482 %
||T1||/||T2|| : 8.9995
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 | | -0.661756 |
| 6 3 | 2 1 | 34 | | 0.231724 |
| 7 2 | 1 1 | 17 | | 0.661756 |
| 7 2 | 2 1 | 18 | | -0.231724 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.033670 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022087
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512615 13.948971
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.717405424283882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2784 %
Double Excitation Contribution (+/-): 0.1375 % / 0.5842 %
||T1||/||T2|| : 11.7292
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 | | 0.654096 |
| 6 3 | 2 1 | 34 | | -0.252210 |
| 7 2 | 1 1 | 17 | | 0.654096 |
| 7 2 | 2 1 | 18 | | -0.252210 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003428 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004397 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004134 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003897 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004199 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004078 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005610 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004423 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004397 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004134 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003531 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003897 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004199 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003428 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007081 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004078 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005610 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006361 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004423 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003752 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003763 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008379 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006357 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004117 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003651 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003963 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003465 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003664 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003724 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004621 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004589 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004069 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005017 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005894 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003806 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008602 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004092 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003743 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006726 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.005003 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003518 |
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003633 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005091 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007766 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004885 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003526 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003817 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004776 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008625 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004410 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005555 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004060 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003752 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003763 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008602 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003651 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004092 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003724 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004621 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004589 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004069 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008379 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006357 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005017 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005894 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004117 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003806 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003963 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003465 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003664 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008625 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004410 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003518 |
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003633 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005091 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007766 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004885 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003526 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003817 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004776 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005555 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003743 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006726 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.005003 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004060 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003896 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004606 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003896 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004136 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004091 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004176 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006651 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004611 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004552 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004041 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004292 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007058 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005905 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004966 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003961 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004427 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005121 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003487 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005356 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005904 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005523 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004078 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006382 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004208 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003981 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003830 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011501 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006342 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003896 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004606 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003896 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004136 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006361 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005121 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003487 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011501 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006342 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.004091 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.004041 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004292 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007058 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005905 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.004966 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003961 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004427 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004176 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005356 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005904 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005523 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004078 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006382 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004208 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003981 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003830 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007081 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006651 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004611 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004552 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.003398
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8507350108
Total MP2 energy: -109.2100538317
Total CC2 energy: -109.2128830711
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6157655 | 16.75583 | 135144.911 | 95.31 |
| ^1Ag | 2 | 0.6789800 | 18.47599 | 149018.890 | 96.06 |
| ^1Ag | 3 | 0.7148798 | 19.45287 | 156897.985 | 94.32 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5669066 | 15.42631 | 124421.613 | 98.84 |
| ^3Ag | 2 | 0.6511089 | 17.71757 | 142901.888 | 98.65 |
| ^3Ag | 3 | 0.7084990 | 19.27924 | 155497.554 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5712818 | 15.54537 | 125381.870 | 95.21 |
| ^1B3u | 2 | 0.6361463 | 17.31042 | 139617.972 | 95.55 |
| ^1B3u | 3 | 0.7155132 | 19.47010 | 157036.990 | 96.84 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4769465 | 12.97837 | 104677.651 | 98.94 |
| ^3B3u | 2 | 0.6248787 | 17.00382 | 137145.027 | 98.60 |
| ^3B3u | 3 | 0.7056820 | 19.20258 | 154879.294 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5712818 | 15.54537 | 125381.870 | 95.21 |
| ^1B2u | 2 | 0.6361463 | 17.31042 | 139617.972 | 95.55 |
| ^1B2u | 3 | 0.7155132 | 19.47010 | 157036.990 | 96.84 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4769465 | 12.97837 | 104677.651 | 98.94 |
| ^3B2u | 2 | 0.6248787 | 17.00382 | 137145.027 | 98.60 |
| ^3B2u | 3 | 0.7056820 | 19.20258 | 154879.294 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7540109 | 20.51768 | 165486.268 | 97.00 |
| ^1B1g | 2 | 0.7585979 | 20.64250 | 166492.997 | 97.11 |
| ^1B1g | 3 | 0.9880959 | 26.88746 | 216861.976 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7460092 | 20.29994 | 163730.089 | 99.10 |
| ^3B1g | 2 | 0.7594516 | 20.66573 | 166680.348 | 99.02 |
| ^3B1g | 3 | 0.9766566 | 26.57618 | 214351.351 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5698182 | 15.50554 | 125060.628 | 97.77 |
| ^1B1u | 2 | 0.6079974 | 16.54445 | 133439.995 | 95.79 |
| ^1B1u | 3 | 0.6466842 | 17.59717 | 141930.773 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4819560 | 13.11469 | 105777.109 | 99.50 |
| ^3B1u | 2 | 0.5210877 | 14.17952 | 114365.539 | 99.47 |
| ^3B1u | 3 | 0.5871244 | 15.97647 | 128858.910 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4703983 | 12.80019 | 103240.497 | 95.95 |
| ^1B2g | 2 | 0.6964910 | 18.95249 | 152862.113 | 95.33 |
| ^1B2g | 3 | 0.7504944 | 20.42199 | 164714.477 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4184009 | 11.38527 | 91828.388 | 99.02 |
| ^3B2g | 2 | 0.6897849 | 18.77000 | 151390.292 | 98.59 |
| ^3B2g | 3 | 0.7449268 | 20.27049 | 163492.529 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4703983 | 12.80019 | 103240.497 | 95.95 |
| ^1B3g | 2 | 0.6964910 | 18.95249 | 152862.113 | 95.33 |
| ^1B3g | 3 | 0.7504944 | 20.42199 | 164714.477 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4184009 | 11.38527 | 91828.388 | 99.02 |
| ^3B3g | 2 | 0.6897849 | 18.77000 | 151390.292 | 98.59 |
| ^3B3g | 3 | 0.7449268 | 20.27049 | 163492.529 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5557547 | 15.12286 | 121974.063 | 98.08 |
| ^1Au | 2 | 0.5698183 | 15.50554 | 125060.657 | 97.77 |
| ^1Au | 3 | 0.9519245 | 25.90318 | 208923.266 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5210883 | 14.17953 | 114365.659 | 99.47 |
| ^3Au | 2 | 0.5556233 | 15.11928 | 121945.210 | 99.30 |
| ^3Au | 3 | 0.9392465 | 25.55820 | 206140.784 | 98.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5971175441
2 ^1Ag -108.5339030410
3 ^1Ag -108.4980032439
1 ^3Ag -108.6459764828
2 ^3Ag -108.5617741555
3 ^3Ag -108.5043840792
1 ^1B3u -108.6416012305
2 ^1B3u -108.5767367777
3 ^1B3u -108.4973698933
1 ^3B3u -108.7359365942
2 ^3B3u -108.5880043446
3 ^3B3u -108.5072010793
1 ^1B2u -108.6416012305
2 ^1B2u -108.5767367777
3 ^1B2u -108.4973698933
1 ^3B2u -108.7359365942
2 ^3B2u -108.5880043446
3 ^3B2u -108.5072010793
1 ^1B1g -108.4588721472
2 ^1B1g -108.4542851526
3 ^1B1g -108.2247871939
1 ^3B1g -108.4668738884
2 ^3B1g -108.4534315195
3 ^3B1g -108.2362264429
1 ^1B1u -108.6430649171
2 ^1B1u -108.6048857124
3 ^1B1u -108.5661988817
1 ^3B1u -108.7309270955
2 ^3B1u -108.6917953314
3 ^3B1u -108.6257586695
1 ^1B2g -108.7424847501
2 ^1B2g -108.5163920302
3 ^1B2g -108.4623886880
1 ^3B2g -108.7944821470
2 ^3B2g -108.5230981413
3 ^3B2g -108.4679562924
1 ^1B3g -108.7424847501
2 ^1B3g -108.5163920302
3 ^1B3g -108.4623886880
1 ^3B3g -108.7944821470
2 ^3B3g -108.5230981413
3 ^3B3g -108.4679562924
1 ^1Au -108.6571283435
2 ^1Au -108.6430647858
3 ^1Au -108.2609586189
1 ^3Au -108.6917947835
2 ^3Au -108.6572598086
3 ^3Au -108.2736365407
Total SCF energy: -108.8507350108
Total RSTAR energy: -109.2128830711
Total CCSD energy: -109.2154321009
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6193134 | 16.85238 | 135923.586 | 94.64 |
| ^1Ag | 2 | 0.6770518 | 18.42352 | 148595.701 | 94.79 |
| ^1Ag | 3 | 0.7244896 | 19.71437 | 159007.089 | 93.77 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5670149 | 15.42926 | 124445.374 | 98.75 |
| ^3Ag | 2 | 0.6517563 | 17.73519 | 143043.968 | 98.50 |
| ^3Ag | 3 | 0.7184706 | 19.55058 | 157686.073 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5647103 | 15.36655 | 123939.582 | 92.54 |
| ^1B3u | 2 | 0.6379619 | 17.35983 | 140016.460 | 94.81 |
| ^1B3u | 3 | 0.7102121 | 19.32586 | 155873.546 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4734728 | 12.88385 | 103915.265 | 98.66 |
| ^3B3u | 2 | 0.6256676 | 17.02528 | 137318.168 | 98.50 |
| ^3B3u | 3 | 0.6994308 | 19.03248 | 153507.310 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5647103 | 15.36655 | 123939.582 | 92.54 |
| ^1B2u | 2 | 0.6379619 | 17.35983 | 140016.460 | 94.81 |
| ^1B2u | 3 | 0.7102121 | 19.32586 | 155873.546 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4734728 | 12.88385 | 103915.265 | 98.66 |
| ^3B2u | 2 | 0.6256676 | 17.02528 | 137318.168 | 98.50 |
| ^3B2u | 3 | 0.6994308 | 19.03248 | 153507.310 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7470652 | 20.32868 | 163961.849 | 96.13 |
| ^1B1g | 2 | 0.7514118 | 20.44696 | 164915.826 | 96.22 |
| ^1B1g | 3 | 0.9684902 | 26.35396 | 212559.035 | 70.90 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7390834 | 20.11148 | 162210.050 | 98.89 |
| ^3B1g | 2 | 0.7521935 | 20.46823 | 165087.400 | 98.79 |
| ^3B1g | 3 | 0.9730485 | 26.47800 | 213559.451 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5607857 | 15.25975 | 123078.227 | 96.58 |
| ^1B1u | 2 | 0.6090284 | 16.57250 | 133666.273 | 95.08 |
| ^1B1u | 3 | 0.6500165 | 17.68785 | 142662.137 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4726827 | 12.86235 | 103741.852 | 99.40 |
| ^3B1u | 2 | 0.5140301 | 13.98747 | 112816.557 | 99.36 |
| ^3B1u | 3 | 0.5868848 | 15.96995 | 128806.317 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4685258 | 12.74924 | 102829.537 | 94.66 |
| ^1B2g | 2 | 0.6968189 | 18.96141 | 152934.064 | 94.08 |
| ^1B2g | 3 | 0.7470599 | 20.32854 | 163960.705 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4164493 | 11.33216 | 91400.051 | 98.85 |
| ^3B2g | 2 | 0.6881871 | 18.72652 | 151039.616 | 98.33 |
| ^3B2g | 3 | 0.7413660 | 20.17360 | 162711.039 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4685258 | 12.74924 | 102829.537 | 94.66 |
| ^1B3g | 2 | 0.6968189 | 18.96141 | 152934.064 | 94.08 |
| ^1B3g | 3 | 0.7470599 | 20.32854 | 163960.705 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4164493 | 11.33216 | 91400.051 | 98.85 |
| ^3B3g | 2 | 0.6881871 | 18.72652 | 151039.616 | 98.33 |
| ^3B3g | 3 | 0.7413660 | 20.17360 | 162711.039 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5498389 | 14.96188 | 120675.689 | 97.54 |
| ^1Au | 2 | 0.5607857 | 15.25975 | 123078.227 | 96.58 |
| ^1Au | 3 | 0.9457529 | 25.73525 | 207568.774 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5140305 | 13.98748 | 112816.658 | 99.36 |
| ^3Au | 2 | 0.5454168 | 14.84155 | 119705.154 | 98.99 |
| ^3Au | 3 | 0.9324075 | 25.37210 | 204639.790 | 98.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5961186670
2 ^1Ag -108.5383802651
3 ^1Ag -108.4909424885
1 ^3Ag -108.6484172493
2 ^3Ag -108.5636758228
3 ^3Ag -108.4969614797
1 ^1B3u -108.6507218081
2 ^1B3u -108.5774701627
3 ^1B3u -108.5052199609
1 ^3B3u -108.7419593107
2 ^3B3u -108.5897644869
3 ^3B3u -108.5160013258
1 ^1B2u -108.6507218081
2 ^1B2u -108.5774701627
3 ^1B2u -108.5052199609
1 ^3B2u -108.7419593107
2 ^3B2u -108.5897644869
3 ^3B2u -108.5160013258
1 ^1B1g -108.4683669429
2 ^1B1g -108.4640203009
3 ^1B1g -108.2469418666
1 ^3B1g -108.4763487263
2 ^3B1g -108.4632385537
3 ^3B1g -108.2423836346
1 ^1B1u -108.6546464300
2 ^1B1u -108.6064037434
3 ^1B1u -108.5654155700
1 ^3B1u -108.7427494394
2 ^3B1u -108.7014020391
3 ^3B1u -108.6285473310
1 ^1B2g -108.7469062510
2 ^1B2g -108.5186132267
3 ^1B2g -108.4683721535
1 ^3B2g -108.7989828240
2 ^3B2g -108.5272449673
3 ^3B2g -108.4740660517
1 ^1B3g -108.7469062510
2 ^1B3g -108.5186132267
3 ^1B3g -108.4683721535
1 ^3B3g -108.7989828240
2 ^3B3g -108.5272449673
3 ^3B3g -108.4740660517
1 ^1Au -108.6655932021
2 ^1Au -108.6546464301
3 ^1Au -108.2696791686
1 ^3Au -108.7014015785
2 ^3Au -108.6700152836
3 ^3Au -108.2830246049
Total SCF energy: -108.8507350108
Total RSTAR energy: -109.2154321009
Total CC3 energy: -109.2300206759
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6156380 | 16.75236 | 135116.932 | 93.06 |
| ^1Ag | 2 | 0.6744980 | 18.35402 | 148035.202 | 93.47 |
| ^1Ag | 3 | 0.7212911 | 19.62733 | 158305.099 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5642774 | 15.35477 | 123844.577 | 98.43 |
| ^3Ag | 2 | 0.6499490 | 17.68601 | 142647.313 | 98.07 |
| ^3Ag | 3 | 0.7151060 | 19.45902 | 156947.620 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5620517 | 15.29421 | 123356.099 | 90.11 |
| ^1B3u | 2 | 0.6352118 | 17.28499 | 139412.872 | 93.35 |
| ^1B3u | 3 | 0.7031614 | 19.13399 | 154326.081 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4730679 | 12.87283 | 103826.393 | 98.31 |
| ^3B3u | 2 | 0.6236078 | 16.96923 | 136866.101 | 98.08 |
| ^3B3u | 3 | 0.6933164 | 18.86610 | 152165.369 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5620517 | 15.29421 | 123356.099 | 90.11 |
| ^1B2u | 2 | 0.6352118 | 17.28499 | 139412.872 | 93.35 |
| ^1B2u | 3 | 0.7031614 | 19.13399 | 154326.081 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4730679 | 12.87283 | 103826.393 | 98.31 |
| ^3B2u | 2 | 0.6236078 | 16.96923 | 136866.101 | 98.08 |
| ^3B2u | 3 | 0.6933164 | 18.86610 | 152165.369 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7408022 | 20.15825 | 162587.290 | 95.16 |
| ^1B1g | 2 | 0.7450006 | 20.27250 | 163508.730 | 95.19 |
| ^1B1g | 3 | 0.8968957 | 24.40577 | 196845.843 | 8.38 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7332734 | 19.95339 | 160934.915 | 98.58 |
| ^3B1g | 2 | 0.7459802 | 20.29915 | 163723.718 | 98.45 |
| ^3B1g | 3 | 0.8797072 | 23.93805 | 193073.415 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5566102 | 15.14613 | 122161.818 | 95.95 |
| ^1B1u | 2 | 0.6055534 | 16.47795 | 132903.611 | 93.94 |
| ^1B1u | 3 | 0.6462419 | 17.58514 | 141833.711 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4723961 | 12.85455 | 103678.966 | 99.32 |
| ^3B1u | 2 | 0.5126306 | 13.94939 | 112509.415 | 99.28 |
| ^3B1u | 3 | 0.5841067 | 15.89435 | 128196.604 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4668097 | 12.70254 | 102452.876 | 93.39 |
| ^1B2g | 2 | 0.6955596 | 18.92714 | 152657.695 | 92.25 |
| ^1B2g | 3 | 0.7396818 | 20.12776 | 162341.382 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4149717 | 11.29195 | 91075.764 | 98.60 |
| ^3B2g | 2 | 0.6871815 | 18.69916 | 150818.905 | 97.83 |
| ^3B2g | 3 | 0.7346894 | 19.99192 | 161245.692 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4668097 | 12.70254 | 102452.876 | 93.39 |
| ^1B3g | 2 | 0.6955596 | 18.92714 | 152657.695 | 92.25 |
| ^1B3g | 3 | 0.7396818 | 20.12776 | 162341.382 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4149717 | 11.29195 | 91075.764 | 98.60 |
| ^3B3g | 2 | 0.6871815 | 18.69916 | 150818.905 | 97.83 |
| ^3B3g | 3 | 0.7346894 | 19.99192 | 161245.692 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5468161 | 14.87962 | 120012.254 | 97.26 |
| ^1Au | 2 | 0.5566106 | 15.14614 | 122161.901 | 95.95 |
| ^1Au | 3 | 0.9378474 | 25.52013 | 205833.707 | 93.23 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5126153 | 13.94897 | 112506.042 | 99.28 |
| ^3Au | 2 | 0.5411291 | 14.72487 | 118764.101 | 98.78 |
| ^3Au | 3 | 0.9147081 | 24.89047 | 200755.222 | 22.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6143826320
2 ^1Ag -108.5555226585
3 ^1Ag -108.5087295657
1 ^3Ag -108.6657432572
2 ^3Ag -108.5800716893
3 ^3Ag -108.5149146949
1 ^1B3u -108.6679689286
2 ^1B3u -108.5948088848
3 ^1B3u -108.5268593044
1 ^3B3u -108.7569528161
2 ^3B3u -108.6064128275
3 ^3B3u -108.5367042343
1 ^1B2u -108.6679689286
2 ^1B2u -108.5948088848
3 ^1B2u -108.5268593044
1 ^3B2u -108.7569528161
2 ^3B2u -108.6064128275
3 ^3B2u -108.5367042343
1 ^1B1g -108.4892184698
2 ^1B1g -108.4850200776
3 ^1B1g -108.3331250158
1 ^3B1g -108.4967472414
2 ^3B1g -108.4840405217
3 ^3B1g -108.3503134608
1 ^1B1u -108.6734104749
2 ^1B1u -108.6244672633
3 ^1B1u -108.5837787345
1 ^3B1u -108.7576245422
2 ^3B1u -108.7173900559
3 ^3B1u -108.6459139639
1 ^1B2g -108.7632110227
2 ^1B2g -108.5344610326
3 ^1B2g -108.4903389064
1 ^3B2g -108.8150489573
2 ^3B2g -108.5428391764
3 ^3B2g -108.4953312380
1 ^1B3g -108.7632110227
2 ^1B3g -108.5344610326
3 ^1B3g -108.4903389064
1 ^3B3g -108.8150489573
2 ^3B3g -108.5428391764
3 ^3B3g -108.4953312380
1 ^1Au -108.6832046074
2 ^1Au -108.6734100953
3 ^1Au -108.2921732931
1 ^3Au -108.7174054243
2 ^3Au -108.6888916106
3 ^3Au -108.3153125727
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 36601.494 9262.136
Date and time (Linux) : Fri Jan 24 21:11:00 2020
Host name : nazare051.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 10 minutes 5 seconds
Total wall time used in DALTON: 2 hours 34 minutes 23 seconds
Date and time (Linux) : Fri Jan 24 21:11:00 2020
Host name : nazare051.cluster
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