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BSE-PES/Data/diatomics/N2/QZ/n2_n2-16.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 07:44:37 2020
Host name : nazare116
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
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 1.600
*******************************************************************
*********** 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 0.80000000 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 0.8000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
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: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.019213 0.000000 1.000000 0.000000
IC 5.019213 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 100688.90 MHz ( 3.358620 cm-1)
@ Nuclear repulsion energy : 30.625000000000 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
Time used in DERHAM is 0.15 seconds
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 3.50 seconds
Total CPU time used in HERMIT: 3.87 seconds
Total wall time used in HERMIT: 1.02 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
-15.787787 -1.430395 -0.399542
Huckel EHT eigenvalues for symmetry : 2
-0.703235
Huckel EHT eigenvalues for symmetry : 3
-0.703235
Huckel EHT eigenvalues for symmetry : 5
-15.729670 -0.788625 -0.141581
Huckel EHT eigenvalues for symmetry : 6
-0.314165
Huckel EHT eigenvalues for symmetry : 7
-0.314165
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 07:44:38 2020
Host name : nazare116
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
-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 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -108.063044694 4.58D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990780
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.666803552 1.15D+00 -6.04D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.961639
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.705087845 1.78D-01 -3.83D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974366
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.707510471 4.07D-02 -2.42D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974188
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.707669308 4.57D-03 -1.59D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974402
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.707671726 4.92D-04 -2.42D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974402
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.707671750 8.12D-05 -2.37D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974406
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.707671750 1.22D-05 -7.47D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974405
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.707671750 8.46D-07 -1.54D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.707671750347 8.46D-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 -15.59527671 -1.64108407 -0.65412631 0.29737609 0.38838621
0.77473393 1.06830576 1.23119066 1.64244833 2.54514450
2.58785124 3.04920841 3.11242480 3.46568031 5.05922124
6.63712244 6.77009331 7.44725379 7.46226820 8.84981168
9.09274665 9.37764495 9.52132334
2 B3u -0.75211442 0.32757311 1.12511292 1.29164703 2.44513369
2.77869221 3.11873377 3.89990557 6.90618271 7.21808099
8.56954393 8.67263685 8.76028943 10.84666276 13.40554248
26.23057941
3 B2u -0.75211442 0.32757311 1.12511292 1.29164703 2.44513369
2.77869221 3.11873377 3.89990557 6.90618271 7.21808099
8.56954393 8.67263685 8.76028943 10.84666276 13.40554248
26.23057941
4 B1g 0.77473411 2.54514458 3.11242497 6.77009331 7.44725407
8.84981230 9.37764451 10.36740959
5 B1u -15.57135350 -0.68824983 0.27827607 0.61708444 0.99137797
1.17423341 1.43574347 1.98879321 2.69670290 2.98212529
3.60260510 3.62694871 4.17570250 4.59452219 6.59638903
7.40545394 7.64060827 8.02091045 8.45036356 9.85374454
10.15645644 12.09926877
6 B2g 0.26657288 0.59773535 1.36895217 1.88217968 3.02737877
3.08930001 3.56198434 5.51039441 8.01933554 8.61539651
8.91251106 9.43356492 10.41441586 14.52294994 19.24400126
27.71285509
7 B3g 0.26657288 0.59773535 1.36895217 1.88217968 3.02737877
3.08930001 3.56198434 5.51039441 8.01933554 8.61539651
8.91251106 9.43356492 10.41441586 14.52294994 19.24400126
27.71285509
8 Au 1.17423354 2.98212543 4.17570264 7.64060827 8.02091036
9.85375014 12.25877563 13.58253087
E(LUMO) : 0.26657288 au (symmetry 6)
- E(HOMO) : -0.65412631 au (symmetry 1)
------------------------------------------
gap : 0.92069919 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 5.96D-02
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.598 0.327
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.707671750347
@ Nuclear repulsion: 30.625000000000
@ Electronic energy: -139.332671750347
@ Final gradient norm: 0.000000845880
Date and time (Linux) : Fri Jan 24 07:44:38 2020
Host name : nazare116
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 0.7081 -0.0188 0.0037 0.0939 -0.0142 0.0000 0.1321
2 N :s 0.0141 0.7341 0.1893 0.1391 0.0066 0.0000 0.8468
3 N :s 0.0001 -0.0083 -0.0220 -0.8250 0.6177 0.0000 -2.3795
4 N :s -0.0036 -0.1684 0.0898 -0.1100 0.3245 -0.0000 0.0536
5 N :s -0.0044 -0.1709 0.2306 3.0804 -0.7023 -0.0000 2.8726
6 N :pz -0.0117 -0.5182 0.7534 -0.2074 -0.1457 -0.0000 -0.1979
7 N :pz 0.0028 0.0153 -0.0055 0.2356 0.3089 0.0000 0.0682
8 N :pz 0.0063 0.2043 -0.1671 -0.9984 -1.4830 -0.0000 0.2782
9 N :pz 0.0028 0.1163 -0.0883 0.1933 2.3288 0.0000 -2.0601
10 N :dxx -0.0008 -0.0017 0.0021 -0.0311 0.0089 -0.0809 -0.0600
11 N :dyy -0.0008 -0.0017 0.0021 -0.0311 0.0089 0.0809 -0.0600
12 N :dzz 0.0003 0.0113 -0.0092 -0.0282 0.0009 0.0000 0.0021
13 N :dxx -0.0008 -0.0069 0.0049 -0.0561 0.0215 0.3542 -0.1246
14 N :dyy -0.0008 -0.0069 0.0049 -0.0561 0.0215 -0.3542 -0.1246
15 N :dzz -0.0009 0.0013 0.0004 -0.0706 0.0920 0.0000 -0.2888
16 N :dxx -0.0001 -0.0013 -0.0094 -0.5737 0.3077 -0.3126 -1.2443
17 N :dyy -0.0001 -0.0013 -0.0094 -0.5737 0.3077 0.3126 -1.2443
18 N :dzz -0.0001 0.0030 -0.0123 -0.6087 -0.1669 -0.0000 0.3745
19 N :fxxz 0.0002 0.0005 -0.0018 0.0079 0.0137 0.0025 -0.0068
20 N :fyyz 0.0002 0.0005 -0.0018 0.0079 0.0137 -0.0025 -0.0068
21 N :fzzz -0.0002 -0.0022 0.0014 0.0055 0.0098 0.0000 -0.0105
22 N :fxxz -0.0001 -0.0062 0.0053 0.1111 0.1569 -0.0009 -0.0097
23 N :fyyz -0.0001 -0.0062 0.0053 0.1111 0.1569 0.0009 -0.0097
24 N :fzzz -0.0002 -0.0073 0.0059 0.1083 0.2422 0.0000 -0.2554
25 N :g500 -0.0000 0.0003 -0.0002 -0.0094 0.0057 -0.0339 -0.0237
26 N :g500 -0.0001 0.0005 -0.0005 -0.0188 0.0114 0.0000 -0.0474
27 N :g500 -0.0001 0.0012 -0.0008 -0.0171 0.0020 -0.0363 -0.0185
28 N :g500 -0.0000 0.0003 -0.0002 -0.0094 0.0057 0.0339 -0.0237
29 N :g500 -0.0001 0.0012 -0.0008 -0.0171 0.0020 0.0363 -0.0185
30 N :g500 0.0001 0.0015 -0.0016 -0.0067 -0.0072 -0.0000 0.0208
Orbital 8 9 10 11 12 13
1 N :s -0.1931 0.0232 -0.0000 0.1973 0.3607 0.0000
2 N :s -1.1016 0.1283 -0.0000 0.4745 0.8556 0.0000
3 N :s 0.9072 1.0912 -0.0000 -5.4390 -2.9603 0.0000
4 N :s -3.1105 6.1760 0.0000 5.6776 6.8038 -0.0000
5 N :s -2.1450 -0.9536 0.0000 2.1575 2.0602 -0.0000
6 N :pz -0.4958 -0.3689 0.0000 0.1041 -0.3616 -0.0000
7 N :pz -0.0971 -4.9996 -0.0000 -1.2639 0.1516 -0.0000
8 N :pz 0.7322 19.5850 0.0000 5.7729 -1.5791 0.0000
9 N :pz -1.1950 0.9219 -0.0000 -1.5634 0.7238 0.0000
10 N :dxx 0.0489 0.0024 0.1578 -0.0923 -0.1327 -0.1081
11 N :dyy 0.0489 0.0024 -0.1578 -0.0923 -0.1327 0.1081
12 N :dzz 0.0848 -0.0712 -0.0000 -0.0580 -0.1660 0.0000
13 N :dxx 0.1042 -0.1112 -1.0430 -0.2849 -0.3135 0.7862
14 N :dyy 0.1042 -0.1112 1.0430 -0.2849 -0.3135 -0.7862
15 N :dzz -0.0350 0.4593 -0.0000 -0.6665 -0.0480 -0.0000
16 N :dxx 0.5577 0.6911 0.2463 -1.2413 -0.8653 -0.1387
17 N :dyy 0.5577 0.6911 -0.2463 -1.2413 -0.8653 0.1387
18 N :dzz 2.0117 -3.3926 0.0000 -0.0984 -1.8215 -0.0000
19 N :fxxz -0.0133 -0.0863 -0.0128 -0.0556 0.0316 -0.0363
20 N :fyyz -0.0133 -0.0863 0.0128 -0.0556 0.0316 0.0363
21 N :fzzz -0.0174 -0.0335 -0.0000 -0.0400 0.0425 0.0000
22 N :fxxz -0.1134 -1.9762 0.1665 -0.6640 0.2765 0.3187
23 N :fyyz -0.1134 -1.9762 -0.1665 -0.6640 0.2765 -0.3187
24 N :fzzz -0.2971 -1.5348 -0.0000 -1.1933 0.6217 -0.0000
25 N :g500 0.0124 0.0076 0.0785 -0.0468 -0.0368 -0.0485
26 N :g500 0.0248 0.0151 -0.0000 -0.0936 -0.0735 0.0000
27 N :g500 0.0406 -0.0250 0.0848 -0.0416 -0.0972 -0.0501
28 N :g500 0.0124 0.0076 -0.0785 -0.0468 -0.0368 0.0485
29 N :g500 0.0406 -0.0250 -0.0848 -0.0416 -0.0972 0.0501
30 N :g500 0.0442 -0.1027 0.0000 0.0247 -0.0888 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7005 -0.2494 0.1004 -0.6728 -0.0000 0.1216 -0.6473
2 N :px -0.0162 0.6729 0.6394 -1.9682 0.0000 0.3795 2.0106
3 N :px -0.0723 -2.9390 -3.2873 7.9761 0.0000 -2.7667 -8.4588
4 N :px -0.0905 1.0574 0.4559 -0.6661 0.0000 0.2419 0.7294
5 N :dxz -0.0124 0.0038 -0.1666 -0.0568 0.0000 -0.2784 0.0408
6 N :dxz -0.0360 0.0256 0.8146 0.4311 -0.0000 2.4041 -0.2857
7 N :dxz -0.0231 0.0042 -1.0708 -0.3937 0.0000 -1.0690 0.2992
8 N :fxxx -0.0001 0.0187 0.0159 -0.0481 -0.0144 0.0161 0.0698
9 N :fxyy -0.0001 0.0187 0.0159 -0.0481 0.0433 0.0161 0.0698
10 N :fxzz 0.0045 0.0175 0.0077 -0.0606 -0.0000 -0.0227 0.0892
11 N :fxxx -0.0003 0.3228 0.2977 -0.9269 0.1281 0.2305 1.2944
12 N :fxyy -0.0003 0.3228 0.2977 -0.9269 -0.3842 0.2305 1.2944
13 N :fxzz 0.0047 0.3208 0.4233 -0.8850 0.0000 0.7100 1.0000
14 N :g500 0.0006 -0.0000 -0.0648 -0.0329 0.0021 -0.1358 0.0145
15 N :g500 0.0006 -0.0000 -0.0648 -0.0329 -0.0062 -0.1358 0.0145
16 N :g500 -0.0006 0.0005 -0.0911 -0.0439 0.0000 -0.2202 0.0363
Orbital 8 9 10 11
1 N :px -0.3135 -0.0000 -0.2258 1.4571
2 N :px -0.9921 0.0000 -0.0385 -1.0069
3 N :px 0.6567 -0.0000 3.0117 -0.6304
4 N :px 0.1010 0.0000 -0.1581 -0.3351
5 N :dxz -0.0509 0.0000 1.5206 -0.0047
6 N :dxz 0.2973 -0.0000 -6.9956 1.8506
7 N :dxz -0.7748 -0.0000 0.9354 -0.4912
8 N :fxxx 0.0059 0.0266 0.0040 0.0372
9 N :fxyy 0.0059 -0.0797 0.0040 0.0372
10 N :fxzz -0.0736 0.0000 0.0344 -0.4736
11 N :fxxx -0.2895 -0.0316 -0.3370 -0.1360
12 N :fxyy -0.2895 0.0949 -0.3370 -0.1360
13 N :fxzz 0.8802 0.0000 -0.7232 0.6182
14 N :g500 -0.0132 -0.1195 0.5602 -0.1610
15 N :g500 -0.0132 0.3584 0.5602 -0.1610
16 N :g500 -0.0737 0.0000 0.9594 -0.3447
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7005 -0.2494 0.1004 -0.6728 0.0000 0.1216 -0.6473
2 N :py -0.0162 0.6729 0.6394 -1.9682 0.0000 0.3795 2.0106
3 N :py -0.0723 -2.9390 -3.2873 7.9761 -0.0000 -2.7667 -8.4588
4 N :py -0.0905 1.0574 0.4559 -0.6661 -0.0000 0.2419 0.7294
5 N :dyz -0.0124 0.0038 -0.1666 -0.0568 0.0000 -0.2784 0.0408
6 N :dyz -0.0360 0.0256 0.8146 0.4311 -0.0000 2.4041 -0.2857
7 N :dyz -0.0231 0.0042 -1.0708 -0.3937 0.0000 -1.0690 0.2992
8 N :fxxy -0.0001 0.0187 0.0159 -0.0481 0.0433 0.0161 0.0698
9 N :fyyy -0.0001 0.0187 0.0159 -0.0481 -0.0144 0.0161 0.0698
10 N :fyzz 0.0045 0.0175 0.0077 -0.0606 -0.0000 -0.0227 0.0892
11 N :fxxy -0.0003 0.3228 0.2977 -0.9269 -0.3842 0.2305 1.2944
12 N :fyyy -0.0003 0.3228 0.2977 -0.9269 0.1281 0.2305 1.2944
13 N :fyzz 0.0047 0.3208 0.4233 -0.8850 0.0000 0.7100 1.0000
14 N :g500 0.0006 -0.0000 -0.0648 -0.0329 -0.0062 -0.1358 0.0145
15 N :g500 0.0006 -0.0000 -0.0648 -0.0329 0.0021 -0.1358 0.0145
16 N :g500 -0.0006 0.0005 -0.0911 -0.0439 0.0000 -0.2202 0.0363
Orbital 8 9 10 11
1 N :py -0.3135 -0.0000 -0.2258 1.4571
2 N :py -0.9921 0.0000 -0.0385 -1.0069
3 N :py 0.6567 0.0000 3.0117 -0.6304
4 N :py 0.1010 0.0000 -0.1581 -0.3351
5 N :dyz -0.0509 0.0000 1.5206 -0.0047
6 N :dyz 0.2973 -0.0000 -6.9956 1.8506
7 N :dyz -0.7748 0.0000 0.9354 -0.4912
8 N :fxxy 0.0059 -0.0797 0.0040 0.0372
9 N :fyyy 0.0059 0.0266 0.0040 0.0372
10 N :fyzz -0.0736 0.0000 0.0344 -0.4736
11 N :fxxy -0.2895 0.0949 -0.3370 -0.1360
12 N :fyyy -0.2895 -0.0316 -0.3370 -0.1360
13 N :fyzz 0.8802 -0.0000 -0.7232 0.6182
14 N :g500 -0.0132 0.3584 0.5602 -0.1610
15 N :g500 -0.0132 -0.1195 0.5602 -0.1610
16 N :g500 -0.0737 0.0000 0.9594 -0.3447
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1618 -0.3158 -0.2163 -0.0000 1.2770 1.5284 1.7780
2 N :dxy -0.7087 2.0869 1.5729 0.0000 -5.4258 -6.1021 -6.5500
3 N :dxy 0.6252 -0.4927 -0.2774 0.0000 0.4461 0.4305 0.4291
4 N :fxyz -0.0049 0.0255 -0.0727 -0.0000 -0.3521 0.6799 -0.2982
5 N :fxyz 0.0017 -0.3331 0.6375 0.0000 0.1185 -0.4211 0.1768
6 N :g500 0.0679 -0.1570 -0.0970 -0.1894 0.5062 0.5857 0.7628
7 N :g500 0.0679 -0.1570 -0.0970 0.1894 0.5062 0.5857 0.7628
8 N :g500 0.0726 -0.1698 -0.1004 -0.0000 0.8000 0.8010 0.2849
Orbital 8
1 N :dxy -1.8693
2 N :dxy 12.2286
3 N :dxy -0.6078
4 N :fxyz -0.0555
5 N :fxyz 0.0370
6 N :g500 -1.3812
7 N :g500 -1.3812
8 N :g500 -1.3369
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7096 -0.0029 0.0272 0.0959 -0.0355 -0.0000 -0.1521
2 N :s 0.0106 0.5781 0.3136 0.2543 0.1961 -0.0000 -0.7447
3 N :s 0.0011 0.0058 0.4266 -1.9409 -1.3221 0.0000 3.6925
4 N :s 0.0008 0.0341 11.3642 -11.3005 -29.9149 0.0000 17.8171
5 N :s -0.0043 -0.0237 16.3674 44.0224 -14.8073 -0.0000 -35.3272
6 N :pz -0.0080 0.3804 0.1211 -0.1282 0.0899 -0.0000 -0.4922
7 N :pz 0.0044 -0.0019 0.5141 -0.5939 -1.2980 0.0000 1.3107
8 N :pz -0.0024 -0.0575 -10.4896 7.3328 26.6407 -0.0000 -17.0729
9 N :pz 0.0020 0.0041 -5.8787 -9.8680 5.2771 0.0000 6.9186
10 N :dxx -0.0008 0.0017 -0.0067 -0.0397 0.0155 -0.0677 0.0699
11 N :dyy -0.0008 0.0017 -0.0067 -0.0397 0.0155 0.0677 0.0699
12 N :dzz -0.0001 0.0007 -0.0302 -0.0151 0.0604 -0.0000 -0.0054
13 N :dxx -0.0003 0.0016 -0.0522 -0.0600 0.1287 0.2835 0.0989
14 N :dyy -0.0003 0.0016 -0.0522 -0.0600 0.1287 -0.2835 0.0989
15 N :dzz -0.0017 0.0037 0.6548 -0.6750 -1.6832 0.0000 1.4899
16 N :dxx 0.0002 0.0117 0.0808 -2.2215 -0.5307 -0.7668 3.4071
17 N :dyy 0.0002 0.0117 0.0808 -2.2215 -0.5307 0.7668 3.4071
18 N :dzz 0.0007 0.0070 1.6342 -2.7438 -4.5640 0.0000 4.2398
19 N :fxxz 0.0000 0.0007 0.0187 -0.0177 -0.0459 -0.0034 0.0424
20 N :fyyz 0.0000 0.0007 0.0187 -0.0177 -0.0459 0.0034 0.0424
21 N :fzzz -0.0000 -0.0001 -0.0174 0.0120 0.0432 -0.0000 -0.0282
22 N :fxxz 0.0006 0.0046 0.5061 -0.4641 -1.2786 0.1319 1.0664
23 N :fyyz 0.0006 0.0046 0.5061 -0.4641 -1.2786 -0.1319 1.0664
24 N :fzzz 0.0006 0.0037 0.3534 -0.3762 -0.8917 0.0000 0.8522
25 N :g500 -0.0001 0.0003 -0.0019 -0.0149 0.0031 -0.0268 0.0261
26 N :g500 -0.0002 0.0006 -0.0037 -0.0298 0.0061 -0.0000 0.0522
27 N :g500 -0.0000 0.0001 -0.0236 -0.0126 0.0515 -0.0457 0.0098
28 N :g500 -0.0001 0.0003 -0.0019 -0.0149 0.0031 0.0268 0.0261
29 N :g500 -0.0000 0.0001 -0.0236 -0.0126 0.0515 0.0457 0.0098
30 N :g500 0.0001 0.0000 -0.0136 0.0012 0.0299 -0.0000 -0.0114
Orbital 8 9 10 11 12
1 N :s 0.1909 -0.1158 -0.0000 0.3441 -0.0115
2 N :s 1.3052 -0.4053 -0.0000 0.6078 -0.1118
3 N :s -0.7540 6.7227 -0.0000 -7.1410 3.3644
4 N :s 37.8951 44.4021 -0.0000 33.3218 -5.7671
5 N :s 27.0824 -13.0833 0.0000 29.8422 5.5304
6 N :pz -0.3848 1.0494 -0.0000 0.5338 -0.0665
7 N :pz 1.2491 3.9371 -0.0000 -0.1140 0.2193
8 N :pz -31.7416 -52.2830 0.0000 -16.0146 -3.2347
9 N :pz -6.9374 0.8131 -0.0000 -6.5540 -1.2611
10 N :dxx -0.0516 0.0558 0.0923 -0.1846 -0.0137
11 N :dyy -0.0516 0.0558 -0.0923 -0.1846 -0.0137
12 N :dzz -0.1295 -0.0527 0.0000 -0.1497 0.0578
13 N :dxx -0.2568 -0.0247 -0.5799 -0.6516 0.2736
14 N :dyy -0.2568 -0.0247 0.5799 -0.6516 0.2736
15 N :dzz 1.5992 4.0790 -0.0000 0.0196 0.3412
16 N :dxx -1.0823 3.4554 0.7664 -2.9505 -0.2218
17 N :dyy -1.0823 3.4554 -0.7664 -2.9505 -0.2218
18 N :dzz 3.6486 7.9678 -0.0000 0.1720 0.4379
19 N :fxxz 0.0459 0.1153 0.0059 0.0097 0.0022
20 N :fyyz 0.0459 0.1153 -0.0059 0.0097 0.0022
21 N :fzzz -0.0493 -0.0867 0.0000 -0.0402 0.0340
22 N :fxxz 1.3238 3.2775 -0.6678 0.1501 1.3752
23 N :fyyz 1.3238 3.2775 0.6678 0.1501 1.3752
24 N :fzzz 0.8892 2.4749 -0.0000 -0.0569 0.1994
25 N :g500 -0.0218 0.0262 0.0448 -0.0699 -0.0015
26 N :g500 -0.0436 0.0524 0.0000 -0.1397 -0.0031
27 N :g500 -0.0908 -0.0427 0.1171 -0.1358 -0.0264
28 N :g500 -0.0218 0.0262 -0.0448 -0.0699 -0.0015
29 N :g500 -0.0908 -0.0427 -0.1171 -0.1358 -0.0264
30 N :g500 -0.0455 -0.0426 0.0000 -0.0494 0.0461
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.4252 0.6073 0.5819 -0.5786 -0.5242 0.0000 -0.5854
2 N :px 0.2627 -0.7409 -0.3407 -4.5848 1.8363 -0.0000 3.9636
3 N :px -0.7775 2.3310 8.0027 26.2969 -0.3317 0.0000 -23.7917
4 N :px 1.6585 -2.8004 2.4611 -0.1857 2.0009 -0.0000 0.3613
5 N :dxz -0.0029 0.0379 -0.0328 0.0713 -0.0971 -0.0000 0.0091
6 N :dxz 0.0392 -0.0803 -0.5653 -1.5406 -0.2451 0.0000 0.9309
7 N :dxz -0.2415 0.8427 -4.6025 -4.7208 -2.9400 -0.0000 3.7536
8 N :fxxx 0.0075 -0.0188 -0.0041 -0.1024 0.0515 0.0159 0.1085
9 N :fxyy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 -0.0476 0.1085
10 N :fxzz 0.0049 -0.0147 0.0477 0.0364 0.0950 -0.0000 0.0255
11 N :fxxx 0.1132 -0.3070 -0.3058 -2.2097 0.5782 -0.2023 2.4318
12 N :fxyy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 0.6069 2.4318
13 N :fxzz 0.1466 -0.4128 0.3361 -1.4517 1.7140 -0.0000 1.3279
14 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 0.0079 -0.0071
15 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 -0.0238 -0.0071
16 N :g500 -0.0065 0.0213 -0.0692 -0.0393 -0.1301 -0.0000 0.0695
Orbital 8 9 10
1 N :px -0.8240 -1.9368 -0.0000
2 N :px -2.2135 -1.3068 -0.0000
3 N :px 0.6920 1.1317 0.0000
4 N :px -1.0200 -0.0649 0.0000
5 N :dxz 0.3462 -0.3428 0.0000
6 N :dxz 1.4312 4.0987 -0.0000
7 N :dxz 2.3096 1.0942 -0.0000
8 N :fxxx -0.0528 0.0160 -0.0988
9 N :fxyy -0.0528 0.0160 0.2963
10 N :fxzz -0.1253 -0.3856 0.0000
11 N :fxxx -0.5560 -0.3115 0.1299
12 N :fxyy -0.5560 -0.3115 -0.3897
13 N :fxzz -1.9013 -1.1842 -0.0000
14 N :g500 0.1837 -0.4126 -0.1674
15 N :g500 0.1837 -0.4126 0.5023
16 N :g500 0.2717 0.1704 0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.4252 0.6073 0.5819 -0.5786 -0.5242 0.0000 -0.5854
2 N :py 0.2627 -0.7409 -0.3407 -4.5848 1.8363 0.0000 3.9636
3 N :py -0.7775 2.3310 8.0027 26.2969 -0.3317 -0.0000 -23.7917
4 N :py 1.6585 -2.8004 2.4611 -0.1857 2.0009 -0.0000 0.3613
5 N :dyz -0.0029 0.0379 -0.0328 0.0713 -0.0971 -0.0000 0.0091
6 N :dyz 0.0392 -0.0803 -0.5653 -1.5406 -0.2451 0.0000 0.9309
7 N :dyz -0.2415 0.8427 -4.6025 -4.7208 -2.9400 0.0000 3.7536
8 N :fxxy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 -0.0476 0.1085
9 N :fyyy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 0.0159 0.1085
10 N :fyzz 0.0049 -0.0147 0.0477 0.0364 0.0950 -0.0000 0.0255
11 N :fxxy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 0.6069 2.4318
12 N :fyyy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 -0.2023 2.4318
13 N :fyzz 0.1466 -0.4128 0.3361 -1.4517 1.7140 0.0000 1.3279
14 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 -0.0238 -0.0071
15 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 0.0079 -0.0071
16 N :g500 -0.0065 0.0213 -0.0692 -0.0393 -0.1301 -0.0000 0.0695
Orbital 8 9 10
1 N :py -0.8240 -1.9368 -0.0000
2 N :py -2.2135 -1.3068 -0.0000
3 N :py 0.6920 1.1317 0.0000
4 N :py -1.0200 -0.0649 -0.0000
5 N :dyz 0.3462 -0.3428 0.0000
6 N :dyz 1.4312 4.0987 -0.0000
7 N :dyz 2.3096 1.0942 -0.0000
8 N :fxxy -0.0528 0.0160 0.2963
9 N :fyyy -0.0528 0.0160 -0.0988
10 N :fyzz -0.1253 -0.3856 0.0000
11 N :fxxy -0.5560 -0.3115 -0.3897
12 N :fyyy -0.5560 -0.3115 0.1299
13 N :fyzz -1.9013 -1.1842 -0.0000
14 N :g500 0.1837 -0.4126 0.5023
15 N :g500 0.1837 -0.4126 -0.1674
16 N :g500 0.2717 0.1704 0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy -0.1353 -0.1847 -0.0029 0.0000 -0.6721 0.4334 -0.5769
2 N :dxy 0.5668 1.1602 1.1551 -0.0000 1.7689 1.5313 2.2764
3 N :dxy -1.5339 -1.5327 0.6562 0.0000 -1.0300 -0.1854 -0.4545
4 N :fxyz -0.0067 -0.0120 0.0246 0.0000 -0.1205 -0.1067 1.2582
5 N :fxyz 0.2642 1.3356 -1.6402 -0.0000 1.4654 0.5985 0.7115
6 N :g500 -0.0535 -0.0896 0.0178 0.2228 -0.1967 -0.2725 -0.2802
7 N :g500 -0.0535 -0.0896 0.0178 -0.2228 -0.1967 -0.2725 -0.2802
8 N :g500 -0.0915 -0.2344 0.1212 0.0000 -1.0214 -0.4087 -1.1147
Orbital 8
1 N :dxy -4.1219
2 N :dxy 20.8180
3 N :dxy -0.9542
4 N :fxyz -0.1224
5 N :fxyz -1.2944
6 N :g500 -2.1405
7 N :g500 -2.1405
8 N :g500 -1.7176
Total CPU time used in SIRIUS : 0.62 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Fri Jan 24 07:44:38 2020
Host name : nazare116
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.1392796978204984
Iter. 1: Coupled cluster CC2 energy : -109.1391931744777395
Iter. 2: Coupled cluster CC2 energy : -109.1415993806049869
Iter. 3: Coupled cluster CC2 energy : -109.1418731197950365
Iter. 4: Coupled cluster CC2 energy : -109.1418294819768136
Iter. 5: Coupled cluster CC2 energy : -109.1418273248640389
Iter. 6: Coupled cluster CC2 energy : -109.1418287767517938
Iter. 7: Coupled cluster CC2 energy : -109.1418286980926382
Iter. 8: Coupled cluster CC2 energy : -109.1418286537530804
Iter. 9: Coupled cluster CC2 energy : -109.1418286569027742
CC2 energy converged to within 0.10D-07 is -109.141828656903
Final 2-norm of the CC vector function: 3.16256268D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7076717503
Total MP2 energy: -109.1392796978
Total CC2 energy: -109.1418286569
+--------------------------------------------+
! 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: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6256606967 17.0250936027
2 0.6700531445 18.2330735550
3 0.7189088956 19.5625061714
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.516167960212897
@@ 1 2 -108.471775512442179
@@ 1 3 -108.422919761256608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4945 %
Double Excitation Contribution : 4.5055 %
||T1||/||T2|| : 4.6038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.950559 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.054789 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.067358 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.056297 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.067358 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.056297 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.046578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0992 %
Double Excitation Contribution : 3.9008 %
||T1||/||T2|| : 4.9635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.315604 |
| 5 5 | 1 2 | 140 | | 0.882106 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.062985 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.044295 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.055959 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.048036 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.055959 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.048036 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9140 %
Double Excitation Contribution : 5.0860 %
||T1||/||T2|| : 4.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.883355 |
| 5 5 | 1 2 | 140 | | 0.357867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063982 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.046221 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.046221 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.066634 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.053627 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.066634 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.053627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.045104
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5724085642 15.5760293657
2 0.6448484524 17.5472189950
3 0.7110504571 19.3486671815
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.569420092694742
@@ 1 2 -108.496980204519772
@@ 1 3 -108.430778199778203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9919 %
Double Excitation Contribution (+/-): 0.3352 % / 0.6729 %
||T1||/||T2|| : 9.9094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.914922 |
| 5 5 | 1 2 | 140 | | -0.337463 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.026111 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.022885 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.026111 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.022885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5832 %
Double Excitation Contribution (+/-): 0.4065 % / 1.0102 %
||T1||/||T2|| : 8.3416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.297510 |
| 1 1 | 2 3 | 56 | | -0.492545 |
| 5 5 | 1 2 | 140 | | 0.798231 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028725 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026887 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0784 %
Double Excitation Contribution (+/-): 0.6033 % / 1.3183 %
||T1||/||T2|| : 7.1443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.851202 |
| 5 5 | 1 2 | 140 | | 0.447541 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.032168 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.032168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027724
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5849404475 15.9170392560
2 0.6374335314 17.3454487314
3 0.7459111875 20.2972759107
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.556888209435854
@@ 2 2 -108.504395125496899
@@ 2 3 -108.395917469360398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6782 %
Double Excitation Contribution : 4.3218 %
||T1||/||T2|| : 4.7051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.944536 |
| 6 5 | 2 2 | 98 | | 0.220352 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.084927 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.059085 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.066191 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.055105 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7143 %
Double Excitation Contribution : 4.2857 %
||T1||/||T2|| : 4.7258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.970263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071759 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.062737 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053524 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.063367 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.053521 |
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.045793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8199 %
Double Excitation Contribution : 3.1801 %
||T1||/||T2|| : 5.5178
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 | 46 | | 0.967527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.037749 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.044150 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064313 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196794
Printed all double excitations greater than 0.035666
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4930074689 13.4154156542
2 0.6265625049 17.0496330521
3 0.7361698328 20.0322001650
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.648821188018786
@@ 2 2 -108.515266152014689
@@ 2 3 -108.405658824071040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0352 %
Double Excitation Contribution (+/-): 0.2477 % / 0.7171 %
||T1||/||T2|| : 10.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.926363 |
| 6 5 | 2 2 | 98 | | 0.348029 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.020300 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.022181 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.020394 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.029143 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.024773 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6636 %
Double Excitation Contribution (+/-): 0.3888 % / 0.9476 %
||T1||/||T2|| : 8.5923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.972294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.023734 |
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.023587 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.031357 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026161 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.031270 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.026438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9355 %
Double Excitation Contribution (+/-): 0.3181 % / 0.7464 %
||T1||/||T2|| : 9.6405
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 | 46 | | 0.959758 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024612 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020635
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5849404475 15.9170392560
2 0.6374335314 17.3454487314
3 0.7459111875 20.2972759107
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.556888209435868
@@ 3 2 -108.504395125496856
@@ 3 3 -108.395917469360398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6782 %
Double Excitation Contribution : 4.3218 %
||T1||/||T2|| : 4.7051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.944536 |
| 7 5 | 2 2 | 98 | | 0.220352 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.066191 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.055105 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.084927 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.059085 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7143 %
Double Excitation Contribution : 4.2857 %
||T1||/||T2|| : 4.7258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.970263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071759 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.063367 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053521 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.062737 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.053524 |
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.045793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8199 %
Double Excitation Contribution : 3.1801 %
||T1||/||T2|| : 5.5178
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 | 54 | | 0.967527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.037749 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.044150 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050050 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196794
Printed all double excitations greater than 0.035666
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4930074689 13.4154156542
2 0.6265625049 17.0496330521
3 0.7361698328 20.0322001650
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.648821188018800
@@ 3 2 -108.515266152014647
@@ 3 3 -108.405658824071040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0352 %
Double Excitation Contribution (+/-): 0.2477 % / 0.7171 %
||T1||/||T2|| : 10.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.926363 |
| 7 5 | 2 2 | 98 | | 0.348029 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.029143 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.024773 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.020300 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.022181 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021057 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.020394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6636 %
Double Excitation Contribution (+/-): 0.3888 % / 0.9476 %
||T1||/||T2|| : 8.5923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.972294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.023734 |
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.023587 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.031270 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026438 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.031357 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.026161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9355 %
Double Excitation Contribution (+/-): 0.3181 % / 0.7464 %
||T1||/||T2|| : 9.6405
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 | 54 | | 0.959758 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024515 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020635
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7770628190 21.1449549219
2 0.7815663950 21.2675034607
3 0.9961368034 27.1062612829
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.364765837947104
@@ 4 2 -108.360262261874723
@@ 4 3 -108.145691853506563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9757 %
Double Excitation Contribution : 3.0243 %
||T1||/||T2|| : 5.6626
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 | 40 | | 0.692699 |
| 3 2 | 1 1 | 25 | | 0.692699 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043259 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040759 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040759 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.034781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0654 %
Double Excitation Contribution : 2.9346 %
||T1||/||T2|| : 5.7512
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 | 40 | | -0.693269 |
| 3 2 | 1 1 | 25 | | 0.693269 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.034370 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.038263 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038263 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.038263 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.038263 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.034370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9728 %
Double Excitation Contribution : 4.0272 %
||T1||/||T2|| : 4.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.977282 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.050341 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.059785 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.051035 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | -0.042989 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.059785 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.051035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040136
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7689187759 20.9233442371
2 0.7824896745 21.2926271735
3 0.9831976586 26.7541692415
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.372909881009647
@@ 4 2 -108.359338982388735
@@ 4 3 -108.158630998337827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0755 %
Double Excitation Contribution (+/-): 0.2569 % / 0.6676 %
||T1||/||T2|| : 10.3522
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 | 40 | | 0.698491 |
| 3 2 | 1 1 | 25 | | 0.698491 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006079 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004956 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004552 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006508 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005838 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004888 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004766 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007758 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.006538 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008699 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.006033 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004552 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006508 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004888 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005838 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006079 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004956 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.003912 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006302 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007935 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006302 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.003912 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.007008 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008493 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.003980 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004766 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007758 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008699 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006538 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006033 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.007008 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008493 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.003980 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011834 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017028 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008694 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009199 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | 0.004226 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008864 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010030 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004248 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011157 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014303 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005326 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006562 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007248 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009927 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004483 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005278 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017741 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006974 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009991 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.003854 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005293 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | -0.003861 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.007132 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005109 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016482 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005332 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005146 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011309 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010375 |
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004250 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016482 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005146 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010375 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.011157 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.014303 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005326 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006562 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007248 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.009927 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004483 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005278 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005293 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | -0.003861 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.007132 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005109 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017741 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.006974 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009991 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.003854 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011834 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.017028 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008694 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009199 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.004226 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.008864 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.010030 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004248 |
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004250 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005332 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011309 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008035 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.005687 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008035 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.005687 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005478 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.004855 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.005995 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.004497 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.004855 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005478 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.005995 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.004497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.003846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9951 %
Double Excitation Contribution (+/-): 0.2685 % / 0.7364 %
||T1||/||T2|| : 9.9255
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 | 40 | | -0.700196 |
| 3 2 | 1 1 | 25 | | 0.700196 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020608 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.020608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8011 %
Double Excitation Contribution (+/-): 0.3226 % / 0.8763 %
||T1||/||T2|| : 9.0782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.988098 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029542 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.025419 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029542 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.025419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021898
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no. 85
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6136019574 16.6969586153
2 0.6274761036 17.0744933380
3 0.6462911873 17.5864778098
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.528226699484819
@@ 5 2 -108.514352553287424
@@ 5 3 -108.495537469579432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9609 %
Double Excitation Contribution : 4.0391 %
||T1||/||T2|| : 4.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.367719 |
| 5 1 | 1 3 | 57 | | 0.863851 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.064401 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.063359 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.046624 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.045933 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.046624 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.045933 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.052901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7164 %
Double Excitation Contribution : 2.2836 %
||T1||/||T2|| : 6.5414
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 | 85 | | 0.659739 |
| 6 2 | 2 1 | 86 | | 0.226915 |
| 7 3 | 1 1 | 101 | | -0.659745 |
| 7 3 | 2 1 | 102 | | -0.226916 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.024390 |
| 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.014487 |
| 5 2 1 2 | 6 3 1 1 | 6 84 | 14116 | 0.006285 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | -0.019354 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | 14127 | -0.015406 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.013418 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | 0.012389 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | 14173 | 0.008038 |
| 5 2 1 2 | 1 4 1 1 | 1 85 | 14281 | -0.008913 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | 14293 | -0.007143 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.008005 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | 14059 | 0.006478 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.012677 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.013282 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | 14086 | -0.009077 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | 14087 | -0.011073 |
| 1 2 5 2 | 5 2 2 1 | 148 83 | 14088 | -0.006121 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.022673 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.010613 |
| 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | 0.011176 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | 14278 | 0.009140 |
| 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | 0.011552 |
| 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | 0.008966 |
| 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | 0.007760 |
| 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | -0.007880 |
| 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | -0.009438 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | 16731 | -0.006478 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.013417 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | -0.012387 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | 16845 | -0.008037 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.008003 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.012674 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.013282 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | 16758 | 0.009077 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | 16759 | 0.011074 |
| 6 3 2 3 | 16 3 1 1 | 100 99 | 16760 | 0.006121 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.010615 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | 0.019354 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | 16784 | 0.015406 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.022672 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.024390 |
| 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | 0.014487 |
| 1 3 5 3 | 27 3 1 1 | 143 99 | 16803 | -0.006285 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | 16950 | 0.007143 |
| 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | -0.011175 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | 16965 | -0.009140 |
| 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | -0.011552 |
| 1 3 5 3 | 22 4 1 1 | 138 100 | 16968 | 0.008913 |
| 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | -0.008966 |
| 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | -0.007760 |
| 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | 0.007880 |
| 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | 0.009438 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.006450 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | -0.009064 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | 30234 | -0.008980 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.013906 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | 30256 | 0.011129 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | 32047 | 0.012316 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.030133 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | 32072 | 0.014978 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | 32183 | 0.014676 |
| 6 2 1 1 | 16 4 2 3 | 32 34 | 32184 | 0.006148 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.019626 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | 0.013600 |
| 5 2 2 1 | 15 3 1 2 | 63 18 | 30391 | 0.009726 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | 30198 | -0.006523 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | 30202 | -0.006539 |
| 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.010088 |
| 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.010332 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | 36999 | -0.013283 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | 37000 | -0.006865 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | 37111 | 0.008338 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | -0.006115 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | -0.006450 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | -0.013907 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | 42997 | -0.011129 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.009065 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | 43010 | -0.008980 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.030133 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | 44840 | -0.014978 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | 44951 | -0.014675 |
| 7 3 1 1 | 16 4 2 3 | 32 34 | 44952 | -0.006148 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.019626 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | -0.013600 |
| 5 3 3 1 | 7 3 1 2 | 63 18 | 43159 | -0.009726 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | 42966 | 0.006523 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | 42970 | 0.006539 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | 44788 | -0.012316 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | 46631 | 0.013283 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | 46632 | 0.006864 |
| 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | 0.010331 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | 46743 | -0.008338 |
| 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | 0.010089 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | 0.006115 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | 55615 | -0.006580 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | 55616 | -0.006431 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | 55623 | -0.007277 |
| 6 4 3 1 | 12 8 1 3 | 52 24 | 55634 | 0.007053 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | 55669 | 0.006979 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | 56735 | 0.006580 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | 56736 | 0.006431 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | 56743 | 0.007277 |
| 7 2 2 3 | 11 1 1 1 | 35 40 | 56769 | -0.007053 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | 56789 | -0.006979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.006045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8632 %
Double Excitation Contribution : 5.1368 %
||T1||/||T2|| : 4.2974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.833177 |
| 5 1 | 1 3 | 57 | | 0.390322 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062947 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.057115 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062948 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.057115 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.089346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.194795
Printed all double excitations greater than 0.045329
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no. 85
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5419155074 14.7462710821
2 0.5819407980 15.8354146424
3 0.5892999362 16.0356669775
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.599913149469032
@@ 5 2 -108.559887858882846
@@ 5 3 -108.552528720752690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4724 %
Double Excitation Contribution (+/-): 0.1611 % / 0.3666 %
||T1||/||T2|| : 13.7305
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 | 85 | | 0.603918 |
| 6 2 | 2 1 | 86 | | 0.294124 |
| 7 3 | 1 1 | 101 | | 0.603933 |
| 7 3 | 2 1 | 102 | | 0.294131 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003249 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.002936 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005234 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003175 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005233 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003175 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007424 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008207 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006600 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004670 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003180 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006820 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003376 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003127 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003944 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007456 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005624 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003933 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003574 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004426 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010071 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.008289 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003302 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003271 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003127 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003944 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004670 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003179 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006820 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003376 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007455 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005625 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003933 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003574 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004426 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.008289 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003302 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003271 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.002993 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005456 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008208 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006943 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006599 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004625 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010071 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007424 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.003329 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003092 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004021 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003078 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004877 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003998 |
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.002954 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004877 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003998 |
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.002954 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.002978 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006197 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005034 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.006198 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005033 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003162 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003162 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005613 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.003051 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003791 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004491 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.002914 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005613 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006175 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004446 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.003772 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.006062 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003110 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.002975 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003392 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003087 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.003966 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005476 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003219 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.006060 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003109 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.003967 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.002916 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.002979 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.006198 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005033 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006197 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005034 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003162 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003162 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.003051 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003791 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004491 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.002914 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005613 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005614 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.006060 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003109 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.003967 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005477 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003218 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006174 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004446 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003772 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.006062 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003111 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.002975 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003392 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003087 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.003966 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.002916 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003127 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003127 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005455 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006943 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004625 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.003329 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003091 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004021 |
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003078 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.002993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.002906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4525 %
Double Excitation Contribution (+/-): 0.1427 % / 0.4048 %
||T1||/||T2|| : 13.4772
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 | 85 | | 0.645712 |
| 6 2 | 2 1 | 86 | | 0.272631 |
| 7 3 | 1 1 | 101 | | -0.645700 |
| 7 3 | 2 1 | 102 | | -0.272622 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008170 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007690 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.008955 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.005650 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005755 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005541 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003713 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004197 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003699 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.004787 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003623 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003472 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003590 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003282 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003005 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003529 |
| 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | 0.003216 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003357 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004274 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005217 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005264 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004292 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005947 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004280 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004509 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004860 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011129 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003338 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004758 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003275 |
| 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | -0.003217 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003357 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004274 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005755 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005541 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003713 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003468 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005219 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005263 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004292 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005946 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004281 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004509 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004861 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003339 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004754 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003590 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003005 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003529 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007938 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007689 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.008955 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007278 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.005650 |
| 1 3 5 3 | 11 3 1 1 | 127 99 | (+) 16787 | 0.003034 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011127 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008171 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004196 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003719 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003699 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.004787 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003623 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003276 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003282 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003095 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006479 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005388 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004316 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004266 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004131 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004770 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003132 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003149 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005325 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004758 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.002991 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005386 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.004545 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003096 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.005864 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003088 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003040 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | -0.003092 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003476 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004019 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003095 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004317 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004266 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006480 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005387 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004131 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004770 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.003132 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003148 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005324 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004758 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.002991 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005385 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004545 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003095 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.005864 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003088 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003040 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003092 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003476 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004019 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003478 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003193 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003160 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003475 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003458 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003349 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003477 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003193 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003160 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003475 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007940 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007277 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003458 |
| 8 2 1 3 | 6 1 3 1 | 22 40 | (+) 56756 | 0.003034 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003719 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.002960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0948 %
Double Excitation Contribution (+/-): 0.2610 % / 0.6442 %
||T1||/||T2|| : 10.4629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.488663 |
| 5 1 | 1 3 | 57 | | 0.795211 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.022819 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.022818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019029
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5069231739 13.7940812491
2 0.6773812948 18.4324826691
3 0.7785079696 21.1842794711
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.634905483031460
@@ 6 2 -108.464447362113830
@@ 6 3 -108.363320687310946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0853 %
Double Excitation Contribution : 3.9147 %
||T1||/||T2|| : 4.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.933106 |
| 6 1 | 2 3 | 34 | | 0.278873 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.058568 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.049979 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.054549 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.076388 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.043278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196046
Printed all double excitations greater than 0.039571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7131 %
Double Excitation Contribution : 4.2869 %
||T1||/||T2|| : 4.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.968574 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.055050 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.066570 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.066141 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.055423 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059643 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.057666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4688 %
Double Excitation Contribution : 3.5312 %
||T1||/||T2|| : 5.2267
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 | 49 | | 0.973318 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061782 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054435 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.059493 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.039137 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049888 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037583
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4548412714 12.3768605917
2 0.6720791959 18.2882052181
3 0.7721150381 21.0103189560
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.686987385463212
@@ 6 2 -108.469749461040976
@@ 6 3 -108.369713618804965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0534 %
Double Excitation Contribution (+/-): 0.2618 % / 0.6849 %
||T1||/||T2|| : 10.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.928239 |
| 6 1 | 2 3 | 34 | | 0.346243 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.027814 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.023811 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.021183 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.019773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6936 %
Double Excitation Contribution (+/-): 0.3452 % / 0.9612 %
||T1||/||T2|| : 8.6919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.975235 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.027191 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.023019 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.032785 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.025092 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.032727 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.027460 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.028738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7780 %
Double Excitation Contribution (+/-): 0.3756 % / 0.8463 %
||T1||/||T2|| : 8.9909
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 | 49 | | 0.968632 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030927 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026879 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.022361 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.024717 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.025064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022108
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5069231739 13.7940812491
2 0.6773812948 18.4324826691
3 0.7785079696 21.1842794711
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.634905483031474
@@ 7 2 -108.464447362113788
@@ 7 3 -108.363320687310946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0853 %
Double Excitation Contribution : 3.9147 %
||T1||/||T2|| : 4.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.933106 |
| 7 1 | 2 3 | 34 | | 0.278873 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.076388 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.054549 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.049979 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.058568 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.043278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196046
Printed all double excitations greater than 0.039571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7131 %
Double Excitation Contribution : 4.2869 %
||T1||/||T2|| : 4.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.968574 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.055423 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.066141 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.066570 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.055050 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059643 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.057666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4688 %
Double Excitation Contribution : 3.5312 %
||T1||/||T2|| : 5.2267
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 | 57 | | 0.973318 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.059493 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.039137 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049888 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043442 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054435 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037583
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4548412714 12.3768605917
2 0.6720791959 18.2882052181
3 0.7721150381 21.0103189560
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.686987385463212
@@ 7 2 -108.469749461040934
@@ 7 3 -108.369713618804980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0534 %
Double Excitation Contribution (+/-): 0.2618 % / 0.6849 %
||T1||/||T2|| : 10.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.928239 |
| 7 1 | 2 3 | 34 | | 0.346243 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.021183 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.023811 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.027814 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.019773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6936 %
Double Excitation Contribution (+/-): 0.3452 % / 0.9612 %
||T1||/||T2|| : 8.6919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.975235 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.027460 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.025092 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.032727 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.023019 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.032785 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.027191 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.028738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7780 %
Double Excitation Contribution (+/-): 0.3756 % / 0.8463 %
||T1||/||T2|| : 8.9909
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 | 57 | | 0.968632 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.022361 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.024717 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.025064 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026879 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022108
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6154459186 16.7471353525
2 0.6274754813 17.0744764030
3 0.9917189670 26.9860458393
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.526382738265269
@@ 8 2 -108.514353175638647
@@ 8 3 -108.150109689904184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0203 %
Double Excitation Contribution : 1.9797 %
||T1||/||T2|| : 7.0364
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 | 41 | | 0.653540 |
| 6 3 | 2 1 | 42 | | 0.246054 |
| 7 2 | 1 1 | 25 | | -0.653539 |
| 7 2 | 2 1 | 26 | | -0.246054 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.006609 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006423 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008654 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006241 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006693 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006517 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006395 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.007170 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008306 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007015 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.012403 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007015 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.006908 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.006886 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006517 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006396 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.007170 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.012402 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007015 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.006908 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008306 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007015 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.006886 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008654 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006241 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006693 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.006609 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006423 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006424 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.013843 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011094 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013840 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011097 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006040 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006040 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.006665 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008645 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010099 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006458 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006472 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012153 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012154 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.005830 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.005830 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.013068 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.006902 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.013065 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.006900 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.008366 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.005738 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.008364 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.005737 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.005923 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006424 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013840 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.011097 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.013842 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011095 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006040 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006040 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012153 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.006665 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008644 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010098 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006458 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006473 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012154 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.013065 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.006900 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.005830 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.005830 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.008366 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.005738 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.013069 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006902 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.008364 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.005737 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.005924 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006515 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.006220 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006397 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017715 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008844 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.010420 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007015 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006020 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007142 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.011789 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.012729 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007171 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.008869 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.010514 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.005899 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012618 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011813 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.006888 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.007758 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010220 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.022484 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012940 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.010385 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007015 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008180 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007632 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006515 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.006221 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006396 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.022482 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012941 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.010386 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007015 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008180 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.011787 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.012728 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007171 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.008869 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.010515 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.005900 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012617 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011814 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006888 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017713 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008844 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.010421 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007015 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006019 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.007759 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010220 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007143 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.005628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7163 %
Double Excitation Contribution : 2.2837 %
||T1||/||T2|| : 6.5414
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 | 41 | | 0.659742 |
| 6 3 | 2 1 | 42 | | 0.226916 |
| 7 2 | 1 1 | 25 | | 0.659741 |
| 7 2 | 2 1 | 26 | | 0.226916 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.007584 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008698 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006991 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.007051 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.011221 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006280 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.013193 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007271 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.013192 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.007271 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011221 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006280 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008698 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006991 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.007051 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.007585 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006450 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.009067 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.008979 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013904 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011131 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.030134 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.014979 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.014676 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.006148 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.019626 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013600 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.009726 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006523 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006539 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012317 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | -0.010333 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.013287 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.006867 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | 0.010087 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008336 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006115 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.006450 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013904 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011132 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.009067 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008979 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.030134 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.014979 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014676 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.006148 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.019626 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.013600 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.009726 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006523 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006539 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012318 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | -0.010334 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | 0.010087 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.013287 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006867 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.008336 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006115 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006578 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.006478 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006432 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.018542 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011096 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.010315 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007126 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.008980 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.012675 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013282 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007279 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.009077 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.011074 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.006121 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.013417 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.012388 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006981 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008037 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010614 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006416 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.023485 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.013271 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.010887 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007053 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008298 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008004 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006233 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006578 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.006478 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006432 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.023483 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013271 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.010887 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007053 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008298 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.012675 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.013281 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007279 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009077 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011074 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.006121 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.013417 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012388 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006981 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.018541 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.011096 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.010315 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007126 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.008037 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010614 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.008981 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008004 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006417 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.006045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5755 %
Double Excitation Contribution : 3.4245 %
||T1||/||T2|| : 5.3105
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 | 41 | | 0.238181 |
| 6 3 | 2 1 | 42 | | -0.646705 |
| 7 2 | 1 1 | 25 | | -0.238217 |
| 7 2 | 2 1 | 26 | | 0.646813 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.013547 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010257 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.017249 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.019663 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.019666 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.017247 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010260 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.013545 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.012398 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | 13851 | -0.011320 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.012396 |
| 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | -0.011322 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.019476 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.020706 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010548 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.016529 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.011922 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.007642 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.007642 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.017389 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.010752 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012397 |
| 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.011325 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.012399 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | 26646 | 0.011322 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.019474 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.007643 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.020708 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010547 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.016531 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.011923 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.007644 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.017386 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.010751 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.007668 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.031912 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008727 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.016363 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.026216 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | 0.011938 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.011502 |
| 8 1 1 1 | 5 6 2 3 | 13 60 | 41697 | -0.007650 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.022928 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.034124 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018937 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018235 |
| 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | 0.009040 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.011590 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.029699 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.012149 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.018345 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.008000 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.018957 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.015324 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.034329 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.009558 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.016184 |
| 4 1 5 1 | 1 5 1 3 | 57 59 | 41669 | -0.008798 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.012141 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.018509 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.013764 |
| 4 1 5 1 | 8 6 2 3 | 72 60 | 41756 | 0.007635 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.007667 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.034323 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.009557 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.016181 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.034117 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018933 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018231 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.029692 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.012148 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.018342 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.031906 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008726 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.016360 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.007999 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.018954 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.015321 |
| 4 2 5 2 | 1 15 2 1 | 65 96 | 44341 | 0.008796 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.012140 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.022924 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.009039 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.011589 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.018506 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | -0.013762 |
| 8 3 1 3 | 8 2 1 1 | 8 98 | 44428 | -0.007634 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.026210 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011936 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.011501 |
| 7 3 2 3 | 12 1 1 1 | 36 97 | 44384 | 0.007649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196546
Printed all double excitations greater than 0.007402
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5819416346 15.8354374082
2 0.6154708536 16.7478138682
3 0.9773644169 26.5954386621
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.559887022253406
@@ 8 2 -108.526357803270045
@@ 8 3 -108.164464239979267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4525 %
Double Excitation Contribution (+/-): 0.1427 % / 0.4048 %
||T1||/||T2|| : 13.4773
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 | 41 | | 0.645707 |
| 6 3 | 2 1 | 42 | | 0.272627 |
| 7 2 | 1 1 | 25 | | 0.645704 |
| 7 2 | 2 1 | 26 | | 0.272625 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003223 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003752 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003377 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003111 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003358 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003763 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.002979 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004695 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003324 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003358 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007939 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004695 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007278 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003324 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003034 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003763 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.002979 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003719 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003752 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003377 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.003111 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003223 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003095 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006481 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005386 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004316 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004266 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004131 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004770 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003132 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003148 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005323 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004758 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.002991 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005385 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004545 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003095 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003040 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003092 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003476 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.005862 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003087 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004019 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003095 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004316 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004266 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006481 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005386 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005323 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004131 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004770 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003132 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003148 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.005862 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003087 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004019 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004758 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.002991 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005385 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004544 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003095 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003040 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003092 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003476 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.003216 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003477 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003193 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004274 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003161 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008182 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004194 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004853 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.003458 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003204 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005218 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005265 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004292 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005947 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003475 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004280 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004509 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.004861 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005756 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005541 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003350 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.003713 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003338 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004756 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010635 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005260 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005185 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003472 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003470 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.003216 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003477 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003193 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004274 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003161 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010635 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005260 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005185 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003473 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005219 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005265 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004292 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005947 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003475 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004280 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004509 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.004861 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005756 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005541 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003350 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007939 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008181 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004194 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007278 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004853 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.003458 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003034 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.003713 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003338 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004755 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003204 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003719 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.002960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2806 %
Double Excitation Contribution (+/-): 0.1776 % / 0.5418 %
||T1||/||T2|| : 11.7473
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 | 41 | | -0.657637 |
| 6 3 | 2 1 | 42 | | -0.247820 |
| 7 2 | 1 1 | 25 | | 0.657638 |
| 7 2 | 2 1 | 26 | | 0.247822 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003803 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003876 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003785 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.003686 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.003607 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005266 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.005153 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003465 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003686 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | -0.003608 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008188 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005153 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008074 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005266 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003464 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004534 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003876 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003785 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003803 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.004568 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004468 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004566 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.004468 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.014810 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007538 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.007396 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008699 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.009809 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004668 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006873 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.004668 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.005062 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005033 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005142 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005612 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004645 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003536 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003849 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005141 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004566 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004468 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.004568 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004468 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.014810 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.007538 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.007396 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.009809 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006873 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.005062 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003848 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005142 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005141 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005033 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005612 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004644 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003536 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.003441 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003686 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004543 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008816 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005423 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004913 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003539 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004309 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005713 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005927 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004544 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.006402 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003608 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004462 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004835 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005287 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.006345 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005940 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003466 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.003903 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003728 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005142 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011400 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005536 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005549 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003606 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003840 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003441 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.003686 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004543 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.011400 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005536 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.005550 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.003606 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.005712 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.005926 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004544 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006402 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003608 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004462 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.004836 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.005287 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.006344 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005941 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003466 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008188 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.008815 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005423 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008074 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004913 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.003538 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003903 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003729 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005143 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004310 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004534 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.003393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.3363 % / 0.8395 %
||T1||/||T2|| : 9.1678
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 | 41 | | -0.271492 |
| 6 3 | 2 1 | 42 | | 0.636522 |
| 7 2 | 1 1 | 25 | | -0.271494 |
| 7 2 | 2 1 | 26 | | 0.636526 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006493 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007301 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006730 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008623 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006706 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008622 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006115 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006730 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.015931 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007300 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | 0.008075 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006494 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005520 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.005457 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005222 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009583 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.010754 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005746 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005438 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005746 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.008396 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005157 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006333 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006163 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | -0.010230 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004853 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005343 |
| 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | 0.005224 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.005896 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006564 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005223 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005521 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.005457 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009586 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.010751 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005437 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.008397 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005156 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005231 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.005466 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006332 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006165 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | -0.010231 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004854 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005343 |
| 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | 0.005224 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005896 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006564 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004675 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016443 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004636 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.008493 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.013903 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | -0.005893 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | 0.006481 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.011534 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.011382 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.017287 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006858 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009828 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007933 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009424 |
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.004921 |
| 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | -0.004487 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.005860 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.015097 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.006281 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.009423 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010643 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009679 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.006245 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.007647 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.015908 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005050 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007933 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.006554 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.006163 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.009437 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007026 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004675 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015906 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005050 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007932 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.011381 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.017287 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006857 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009827 |
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.004921 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007933 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009424 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.015096 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.006282 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.009423 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006704 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016442 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004636 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006115 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.008492 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010644 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009681 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.006246 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.007649 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.006553 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.006162 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.015933 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.011536 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | -0.004486 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | -0.008074 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.005859 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.009438 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007025 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.013906 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | -0.005892 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | 0.006480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.004337
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.1418286569027742
Iter. 1: Coupled cluster CCSD energy : -109.1429500889636017
Iter. 2: Coupled cluster CCSD energy : -109.1484356183077153
Iter. 3: Coupled cluster CCSD energy : -109.1486160447776541
Iter. 4: Coupled cluster CCSD energy : -109.1486752827953666
Iter. 5: Coupled cluster CCSD energy : -109.1486872062299369
Iter. 6: Coupled cluster CCSD energy : -109.1486908192544973
Iter. 7: Coupled cluster CCSD energy : -109.1486910543301860
Iter. 8: Coupled cluster CCSD energy : -109.1486910390528919
Iter. 9: Coupled cluster CCSD energy : -109.1486910394986012
CCSD energy converged to within 0.10D-07 is -109.148691039499
Final 2-norm of the CC vector function: 6.37274581D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7076717503
Total RSTAR energy: -109.1418286569
Total CCSD energy: -109.1486910395
+--------------------------------------------+
! 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: 59609
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 0.6290115166 17.1162740499
2 0.6694664550 18.2171089230
3 0.7259848743 19.7550533452
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.519679522927731
@@ 1 2 -108.479224584485507
@@ 1 3 -108.422706165197809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9100 %
Double Excitation Contribution : 5.0900 %
||T1||/||T2|| : 4.3181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.950749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.058518 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.066445 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.058209 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.066445 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.058209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.194843
Printed all double excitations greater than 0.045122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0625 %
Double Excitation Contribution : 4.9375 %
||T1||/||T2|| : 4.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.378135 |
| 5 5 | 1 2 | 140 | | 0.854513 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.067212 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.045278 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.054671 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.049670 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.054671 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.049670 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.045439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.195000
Printed all double excitations greater than 0.044441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4203 %
Double Excitation Contribution : 5.5797 %
||T1||/||T2|| : 4.1137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.849097 |
| 5 5 | 1 2 | 140 | | 0.419542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.066566 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.064490 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.054221 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.064490 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.054221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194340
Printed all double excitations greater than 0.047243
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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 0.5717590549 15.5583553175
2 0.6467033349 17.5976929145
3 0.7194962651 19.5784893084
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.576931984630846
@@ 1 2 -108.501987704646893
@@ 1 3 -108.429194774357242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8822 %
Double Excitation Contribution (+/-): 0.3011 % / 0.8168 %
||T1||/||T2|| : 9.4053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.901913 |
| 5 5 | 1 2 | 140 | | -0.366756 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.027067 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024333 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.027067 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4954 %
Double Excitation Contribution (+/-): 0.2897 % / 1.2148 %
||T1||/||T2|| : 8.0910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.318131 |
| 1 1 | 2 3 | 56 | | -0.543107 |
| 5 5 | 1 2 | 140 | | 0.755303 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.030808 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.025340 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.025340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1411 %
Double Excitation Contribution (+/-): 0.4215 % / 1.4374 %
||T1||/||T2|| : 7.2660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.203646 |
| 1 1 | 2 3 | 56 | | 0.813482 |
| 5 5 | 1 2 | 140 | | 0.492103 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.028602 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.027905 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.027905 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.030588 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.030588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027268
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.5801235484 15.7859647646
2 0.6387921581 17.3824188444
3 0.7417882100 20.1850839839
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.568567491102897
@@ 2 2 -108.509898881396623
@@ 2 3 -108.406902829527482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6653 %
Double Excitation Contribution : 6.3347 %
||T1||/||T2|| : 3.8453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.931746 |
| 6 5 | 2 2 | 98 | | 0.226753 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.115243 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.073231 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.073697 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.059592 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.053861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193562
Printed all double excitations greater than 0.050338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0402 %
Double Excitation Contribution : 4.9598 %
||T1||/||T2|| : 4.3774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.965983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.078011 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.063774 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056589 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.064928 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.056580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194977
Printed all double excitations greater than 0.044541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1156 %
Double Excitation Contribution : 3.8844 %
||T1||/||T2|| : 4.9743
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 | 46 | | 0.964107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.040799 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049547 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.059892 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044584 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.041909 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.039988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039418
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.4901162893 13.3367426555
2 0.6269157325 17.0592448643
3 0.7312725623 19.8989386562
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.658574750206000
@@ 2 2 -108.521775306999430
@@ 2 3 -108.417418477150960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7960 %
Double Excitation Contribution (+/-): 0.2026 % / 1.0015 %
||T1||/||T2|| : 9.0583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.923063 |
| 6 5 | 2 2 | 98 | | 0.352465 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.023813 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035959 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.029239 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5510 %
Double Excitation Contribution (+/-): 0.3064 % / 1.1425 %
||T1||/||T2|| : 8.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.970642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.027006 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.032689 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.027880 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.032256 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.028096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7754 %
Double Excitation Contribution (+/-): 0.2812 % / 0.9434 %
||T1||/||T2|| : 8.9809
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 | 46 | | 0.959537 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.022456 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022408 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022133
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.5801235484 15.7859647646
2 0.6387921581 17.3824188444
3 0.7417882100 20.1850839839
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.568567491102911
@@ 3 2 -108.509898881396694
@@ 3 3 -108.406902829527496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6653 %
Double Excitation Contribution : 6.3347 %
||T1||/||T2|| : 3.8453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.931746 |
| 7 5 | 2 2 | 98 | | 0.226753 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.053861 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073697 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.059592 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.115243 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.073231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193562
Printed all double excitations greater than 0.050338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0402 %
Double Excitation Contribution : 4.9598 %
||T1||/||T2|| : 4.3774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.965983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.078011 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.064928 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056580 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.063774 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194977
Printed all double excitations greater than 0.044541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1156 %
Double Excitation Contribution : 3.8844 %
||T1||/||T2|| : 4.9743
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 | 54 | | 0.964107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.040799 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049547 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044584 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.059892 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.041909 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.039988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039418
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.4901162893 13.3367426555
2 0.6269157325 17.0592448643
3 0.7312725623 19.8989386562
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.658574750206000
@@ 3 2 -108.521775306999501
@@ 3 3 -108.417418477150989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7960 %
Double Excitation Contribution (+/-): 0.2026 % / 1.0015 %
||T1||/||T2|| : 9.0583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.923063 |
| 7 5 | 2 2 | 98 | | 0.352465 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035959 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.029239 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.023813 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5510 %
Double Excitation Contribution (+/-): 0.3064 % / 1.1425 %
||T1||/||T2|| : 8.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.970642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.027006 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.032256 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.028096 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.032689 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.027880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7754 %
Double Excitation Contribution (+/-): 0.2812 % / 0.9434 %
||T1||/||T2|| : 8.9809
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 | 54 | | 0.959537 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022408 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.022456 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022133
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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 0.7715078562 20.9937966958
2 0.7756414619 21.1062778281
3 0.9847813216 26.7972629061
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.377183183306670
@@ 4 2 -108.373049577630127
@@ 4 3 -108.163909717852505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2343 %
Double Excitation Contribution : 3.7657 %
||T1||/||T2|| : 5.0553
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 | 40 | | 0.689768 |
| 3 2 | 1 1 | 25 | | 0.689768 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040631 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2702 %
Double Excitation Contribution : 3.7298 %
||T1||/||T2|| : 5.0805
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 | 40 | | -0.690119 |
| 3 2 | 1 1 | 25 | | 0.690119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.007952 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009320 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009320 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | -0.007952 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013138 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012619 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.011929 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011754 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.013140 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012616 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011754 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.018771 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017024 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.029015 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.021578 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.013140 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011754 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012616 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.011929 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.013138 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011754 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012619 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.012547 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.012547 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.012547 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.012547 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.022229 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011288 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.018771 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.029015 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017024 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.021578 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.022229 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011288 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009561 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036491 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.017892 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009562 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.022011 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | 16612 | -0.007936 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031210 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013295 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022684 |
| 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | -0.007847 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012113 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009561 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.035395 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.014405 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018155 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | -0.008771 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008979 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.035395 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.010607 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019759 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.035395 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.010607 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019759 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031210 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013295 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022684 |
| 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | -0.007847 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012113 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.008979 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.035395 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.014405 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018155 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | 0.008771 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.036491 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.017892 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009562 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.022011 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | 19117 | 0.007936 |
| 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | 0.007846 |
| 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | -0.007846 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.008251 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009350 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009359 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.028495 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.022017 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.008251 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008473 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.007825 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009350 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009359 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.028495 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.022017 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.008473 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.007825 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010470 |
| 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | 0.008661 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010470 |
| 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | -0.008661 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.012376 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.011989 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.014047 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.011989 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.012376 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.011989 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.014047 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.011989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.007725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0679 %
Double Excitation Contribution : 11.9321 %
||T1||/||T2|| : 2.7167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.936543 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.113001 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.194893 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.085779 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.085779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.187689
Printed all double excitations greater than 0.069086
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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 0.7631754929 20.7670615577
2 0.7765505811 21.1310162197
3 0.9791648451 26.6444308056
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.385515546569138
@@ 4 2 -108.372140458437315
@@ 4 3 -108.169526194372864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8940 %
Double Excitation Contribution (+/-): 0.2424 % / 0.8636 %
||T1||/||T2|| : 9.4561
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 | 40 | | 0.697655 |
| 3 2 | 1 1 | 25 | | 0.697655 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004411 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004411 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005616 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005618 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006646 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006314 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005812 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004502 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008970 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008316 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013390 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010193 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006646 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005812 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006314 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005616 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005618 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006471 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007042 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006471 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.008067 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.011319 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005377 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004639 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004502 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008970 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013390 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008316 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.010193 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008067 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.011319 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004639 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005377 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012431 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018966 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008154 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008980 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004893 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009020 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011226 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011587 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.015974 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005218 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006926 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007549 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011483 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004307 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006112 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016475 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007538 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009195 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004648 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006266 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004588 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015254 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.004625 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005229 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.009370 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009760 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015254 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005229 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009760 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.011587 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015974 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005218 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006926 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007549 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011483 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004307 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006112 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006266 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004588 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016475 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007538 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009195 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004648 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012431 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018966 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008154 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008980 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004893 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009020 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011226 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.004625 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009370 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.004584 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004677 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004619 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.014003 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010776 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.004584 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004677 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004619 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.014003 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010776 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005077 |
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004258 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005077 |
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004258 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005332 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005228 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.007679 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006179 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005228 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005332 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.007679 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.004207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8052 %
Double Excitation Contribution (+/-): 0.2523 % / 0.9425 %
||T1||/||T2|| : 9.0937
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 | 40 | | -0.699228 |
| 3 2 | 1 1 | 25 | | 0.699228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.005857 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004703 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004703 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005802 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005780 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.005802 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005778 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004952 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009552 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008637 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.014267 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010938 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005802 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005778 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005802 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005780 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.005800 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.005648 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.005402 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.005648 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.008725 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.011741 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005625 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004654 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.004952 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.009552 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.014267 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008637 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010938 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008725 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.011741 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004654 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005625 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.004891 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012338 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019184 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007930 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008870 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004892 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008991 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011211 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011462 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016020 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005174 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006939 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007484 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011538 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006167 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.004891 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019048 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007688 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009415 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004695 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006378 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004573 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016589 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.004719 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005046 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010572 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009830 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.016589 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005046 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009830 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011462 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016020 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005174 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006939 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.007484 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011538 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006167 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006378 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004573 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.019048 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007688 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009415 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | -0.004695 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.012338 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019184 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007930 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008870 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.004892 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008991 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011211 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.004719 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010572 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.004553 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.004549 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004536 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.013966 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011086 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.004553 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004549 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004536 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.013966 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.011086 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005080 |
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004379 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005080 |
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | -0.004379 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006183 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.004900 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008425 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007840 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004516 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.004900 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006183 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.008425 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.007840 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.004516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.004372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5340 %
Double Excitation Contribution (+/-): 0.2641 % / 1.2019 %
||T1||/||T2|| : 8.1983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.986254 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.033778 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.028769 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.033778 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.028769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024216
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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 0.6140014050 16.7078281360
2 0.6195404001 16.8585518611
3 0.6500876969 17.6897860897
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.534689634532398
@@ 5 2 -108.529150639384639
@@ 5 3 -108.498603342629849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2266 %
Double Excitation Contribution : 4.7734 %
||T1||/||T2|| : 4.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.458159 |
| 5 1 | 1 3 | 57 | | 0.804482 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.069488 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.061417 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.052377 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.049868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5906 %
Double Excitation Contribution : 3.4094 %
||T1||/||T2|| : 5.3227
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 | 85 | | 0.654120 |
| 6 2 | 2 1 | 86 | | 0.230587 |
| 7 3 | 1 1 | 101 | | -0.654120 |
| 7 3 | 2 1 | 102 | | -0.230587 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.052250 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.052250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9629 %
Double Excitation Contribution : 6.0371 %
||T1||/||T2|| : 3.9452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.770177 |
| 1 5 | 2 2 | 145 | | -0.222496 |
| 5 1 | 1 3 | 57 | | 0.481245 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.060601 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.056918 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.060601 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.056918 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.079402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.193869
Printed all double excitations greater than 0.049141
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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 0.5344760991 14.5438344828
2 0.5760184232 15.6742586258
3 0.5878354708 15.9958168480
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.614214940428269
@@ 5 2 -108.572672616293829
@@ 5 3 -108.560855568704355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3871 %
Double Excitation Contribution (+/-): 0.1519 % / 0.4611 %
||T1||/||T2|| : 12.7339
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 | 85 | | 0.606929 |
| 6 2 | 2 1 | 86 | | 0.298620 |
| 7 3 | 1 1 | 101 | | 0.606929 |
| 7 3 | 2 1 | 102 | | 0.298620 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003373 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005132 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003235 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005132 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003235 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006865 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007425 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005780 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005048 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003723 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006806 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003668 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003562 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006044 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005539 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004473 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003503 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004154 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009821 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.009142 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003698 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003798 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003562 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005048 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003723 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006806 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003668 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006044 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005539 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004473 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003503 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004154 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.009142 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003698 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003798 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005205 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007425 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007166 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005780 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004852 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009821 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006865 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003572 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.003996 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003203 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005340 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004415 |
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003553 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005340 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004415 |
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003553 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003337 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007065 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005787 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007065 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005785 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004103 |
| 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003251 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004104 |
| 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003250 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007700 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003168 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004307 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003740 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003684 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004296 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005584 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003208 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007700 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003167 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003740 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004491 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004251 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005293 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003915 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007575 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004298 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003522 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003497 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003963 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004949 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003373 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005309 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003210 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.007574 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004297 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004951 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003374 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003477 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003752 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003443 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003337 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007065 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005785 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007065 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005787 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004104 |
| 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003250 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004103 |
| 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003251 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004307 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.003684 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004296 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005584 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003208 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007700 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003168 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007700 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003167 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003740 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003740 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.007574 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004297 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004951 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003374 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005310 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003208 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.004491 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004251 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005293 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003915 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007575 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004298 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003522 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003497 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003963 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004949 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003373 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003477 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003752 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003443 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003132 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003132 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005205 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007166 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004852 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003572 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.003996 |
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.003132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3527 %
Double Excitation Contribution (+/-): 0.1255 % / 0.5218 %
||T1||/||T2|| : 12.3888
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 | 85 | | 0.643814 |
| 6 2 | 2 1 | 86 | | 0.276132 |
| 7 3 | 1 1 | 101 | | -0.643814 |
| 7 3 | 2 1 | 102 | | -0.276132 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007332 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006538 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009434 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006255 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005873 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006119 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004285 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.003965 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004376 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005277 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003986 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003532 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003691 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003586 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003761 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003883 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004662 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.004785 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003729 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006330 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004825 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004224 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004880 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010674 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003401 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005339 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003883 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005873 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006119 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004285 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003532 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.004662 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004785 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003729 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006330 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004825 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004224 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004880 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003401 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005339 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003691 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003761 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006085 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006538 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009434 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005991 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006255 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010674 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007332 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.003965 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003395 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004376 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005277 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003986 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003586 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003461 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007406 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006270 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004294 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004730 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004069 |
| 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003241 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004436 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003605 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004481 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005937 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003368 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003451 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007654 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003300 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003385 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004185 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003981 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005220 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004542 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003249 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005048 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006183 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004472 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007511 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004414 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003306 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004335 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005052 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003478 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003731 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003218 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003461 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004294 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004730 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007406 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006270 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004069 |
| 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | 0.003241 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004436 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003605 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004481 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005937 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003368 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003451 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007654 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003300 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003385 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004185 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003249 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.003981 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005220 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004542 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005048 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006183 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004472 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007511 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004414 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003306 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004335 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005052 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003478 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003731 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | -0.003218 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003412 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004107 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004013 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005424 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004736 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004908 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003605 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003412 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004107 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004013 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005424 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006085 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005991 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004736 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003395 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004908 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9562 %
Double Excitation Contribution (+/-): 0.2066 % / 0.8372 %
||T1||/||T2|| : 9.7368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.537201 |
| 5 1 | 1 3 | 57 | | 0.770565 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.021767 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.021767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020433
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.5051669242 13.7462912659
2 0.6775261528 18.4364244560
3 0.7764023096 21.1269815484
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.643524115250358
@@ 6 2 -108.471164886704940
@@ 6 3 -108.372288729884573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9014 %
Double Excitation Contribution : 5.0986 %
||T1||/||T2|| : 4.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.924922 |
| 6 1 | 2 3 | 34 | | 0.284706 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.062139 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.051813 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.064322 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.096656 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.047180 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194835
Printed all double excitations greater than 0.045160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6841 %
Double Excitation Contribution : 5.3159 %
||T1||/||T2|| : 4.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.961808 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.059302 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.069429 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068005 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.059654 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051225 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.062322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8721 %
Double Excitation Contribution : 4.1279 %
||T1||/||T2|| : 4.8193
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 | 49 | | 0.969418 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042195 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.040908 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053223 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.045519 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.061918 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043901 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195829
Printed all double excitations greater than 0.040635
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.4531386780 12.3305306668
2 0.6705428392 18.2463988273
3 0.7700237410 20.9534118672
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.695552361521649
@@ 6 2 -108.478148200278113
@@ 6 3 -108.378667298497390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8951 %
Double Excitation Contribution (+/-): 0.2196 % / 0.8853 %
||T1||/||T2|| : 9.4610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.924846 |
| 6 1 | 2 3 | 34 | | 0.352280 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033244 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.027438 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.022037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4719 %
Double Excitation Contribution (+/-): 0.2330 % / 1.2952 %
||T1||/||T2|| : 8.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.971455 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.029480 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.034565 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.034907 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.029778 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.035600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6874 %
Double Excitation Contribution (+/-): 0.3055 % / 1.0071 %
||T1||/||T2|| : 8.6709
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 | 49 | | 0.970522 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.024730 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.026872 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.025825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022914
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.5051669242 13.7462912659
2 0.6775261528 18.4364244560
3 0.7764023096 21.1269815484
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.643524115250358
@@ 7 2 -108.471164886705012
@@ 7 3 -108.372288729884559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9014 %
Double Excitation Contribution : 5.0986 %
||T1||/||T2|| : 4.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.924922 |
| 7 1 | 2 3 | 34 | | 0.284706 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.096656 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.047180 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.064322 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.051813 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.062139 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194835
Printed all double excitations greater than 0.045160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6841 %
Double Excitation Contribution : 5.3159 %
||T1||/||T2|| : 4.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.961808 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.059654 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068005 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.069429 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.059302 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051225 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.062322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8721 %
Double Excitation Contribution : 4.1279 %
||T1||/||T2|| : 4.8193
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 | 57 | | 0.969418 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042195 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.040908 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.061918 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043901 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049939 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.045519 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195829
Printed all double excitations greater than 0.040635
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.4531386780 12.3305306668
2 0.6705428392 18.2463988273
3 0.7700237410 20.9534118672
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.695552361521663
@@ 7 2 -108.478148200278184
@@ 7 3 -108.378667298497376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8951 %
Double Excitation Contribution (+/-): 0.2196 % / 0.8853 %
||T1||/||T2|| : 9.4610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.924846 |
| 7 1 | 2 3 | 34 | | 0.352280 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.022037 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.027438 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4719 %
Double Excitation Contribution (+/-): 0.2330 % / 1.2952 %
||T1||/||T2|| : 8.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.971455 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.029778 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.034907 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.034565 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.029480 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.035600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6874 %
Double Excitation Contribution (+/-): 0.3055 % / 1.0071 %
||T1||/||T2|| : 8.6709
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 | 57 | | 0.970522 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.024730 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.025825 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.026872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022914
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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 0.6104383668 16.6108729357
2 0.6195404001 16.8585518618
3 0.9870655964 26.8594211849
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.538252672691343
@@ 8 2 -108.529150639357894
@@ 8 3 -108.161625443067507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5150 %
Double Excitation Contribution : 2.4850 %
||T1||/||T2|| : 6.2643
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 | 41 | | 0.650464 |
| 6 3 | 2 1 | 42 | | 0.248917 |
| 7 2 | 1 1 | 25 | | -0.650464 |
| 7 2 | 2 1 | 26 | | -0.248917 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.006881 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007159 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009137 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006783 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006805 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008064 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008074 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011032 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007323 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009340 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.012997 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009340 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007530 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009809 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007268 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008064 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008074 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011032 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.012997 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009340 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007530 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007323 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009340 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009809 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007268 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009137 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006783 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006805 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.006881 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007159 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006910 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014863 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012493 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014861 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012496 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007619 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007619 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.009235 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.009305 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008651 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.012142 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006751 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007081 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015963 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006526 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015964 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.006523 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.008430 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.008430 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006384 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006384 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.015887 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009267 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015884 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009266 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010337 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.006897 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010333 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006895 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008179 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006879 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006910 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014861 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012496 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014863 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012493 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007619 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007619 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015963 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006526 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.009235 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.008430 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.009305 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008651 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.012142 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006751 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007081 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015964 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.006523 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.008430 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015884 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009266 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006384 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006384 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010337 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.006897 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.015887 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009267 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010333 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006895 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008179 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006879 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008063 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008076 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.013883 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009544 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.007706 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009340 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007272 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007461 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.010901 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.013512 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011032 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009986 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.010558 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012951 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012976 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009810 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.008808 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007265 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010831 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.020725 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015218 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.007859 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009340 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010397 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007271 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008063 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008076 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.020725 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015218 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.007859 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009340 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010397 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.010901 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.013512 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011032 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009986 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.010558 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012951 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012976 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009810 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.013883 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009544 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.007706 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009340 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007272 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.008808 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007265 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010831 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007461 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.006306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5906 %
Double Excitation Contribution : 3.4094 %
||T1||/||T2|| : 5.3227
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 | 41 | | 0.654120 |
| 6 3 | 2 1 | 42 | | 0.230587 |
| 7 2 | 1 1 | 25 | | 0.654120 |
| 7 2 | 2 1 | 26 | | 0.230587 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052250 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4404 %
Double Excitation Contribution : 4.5596 %
||T1||/||T2|| : 4.5751
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 | 41 | | 0.240483 |
| 6 3 | 2 1 | 42 | | -0.640975 |
| 7 2 | 1 1 | 25 | | -0.240517 |
| 7 2 | 2 1 | 26 | | 0.641073 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.045320 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.045313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042707
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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 0.5760188699 15.6742707815
2 0.6064446609 16.5021986687
3 0.9720377597 26.4504929464
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.572672169580059
@@ 8 2 -108.542246378640129
@@ 8 3 -108.176653279775906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3527 %
Double Excitation Contribution (+/-): 0.1255 % / 0.5218 %
||T1||/||T2|| : 12.3890
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 | 41 | | 0.643811 |
| 6 3 | 2 1 | 42 | | 0.276138 |
| 7 2 | 1 1 | 25 | | 0.643811 |
| 7 2 | 2 1 | 26 | | 0.276138 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003378 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003808 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003860 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003637 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004576 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003651 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006084 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004576 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005991 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003651 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003637 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003394 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003808 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003860 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003378 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003461 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007406 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006269 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004293 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004731 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004070 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.003240 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004434 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.003609 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004481 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005937 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003369 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003451 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007654 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003301 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004186 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003383 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003982 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005218 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004541 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003249 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005048 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006183 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004472 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003306 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004334 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007510 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004414 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005054 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003479 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003730 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003461 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004293 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004731 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007406 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006269 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004070 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.003240 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007654 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003301 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004434 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004186 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.003609 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004481 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005937 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003369 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003451 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003383 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007510 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004414 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003249 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005054 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003479 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003982 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005218 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004541 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005048 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006183 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004472 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003306 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004334 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003730 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003412 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004106 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003883 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004013 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006613 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004540 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.003715 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004735 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003494 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003409 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004663 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.004785 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003729 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.006330 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005425 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004825 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004223 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.004880 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005873 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006120 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004909 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004286 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003604 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003400 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005338 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010599 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006114 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.004521 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004292 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003531 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003412 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004106 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003883 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004013 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010599 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006114 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.004521 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004292 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004663 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.004785 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003729 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.006330 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005425 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004825 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004223 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.004880 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005873 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006120 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004909 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006084 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006613 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004540 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005991 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.003715 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004735 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003494 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004286 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003604 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003400 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005338 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003409 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003394 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9818 %
Double Excitation Contribution (+/-): 0.1549 % / 0.8633 %
||T1||/||T2|| : 9.8598
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 | 41 | | -0.654408 |
| 6 3 | 2 1 | 42 | | -0.253050 |
| 7 2 | 1 1 | 25 | | 0.654408 |
| 7 2 | 2 1 | 26 | | 0.253050 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.026547 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.026547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4962 %
Double Excitation Contribution (+/-): 0.2772 % / 1.2266 %
||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 | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.275817 |
| 6 3 | 2 1 | 42 | | 0.631559 |
| 7 2 | 1 1 | 25 | | -0.275814 |
| 7 2 | 2 1 | 26 | | 0.631551 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.025017 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.025018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024526
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.1486910394986012
Iter. 1: Coupled cluster CC3 energy : -109.1625703661101454
Iter. 2: Coupled cluster CC3 energy : -109.1623444191295249
Iter. 3: Coupled cluster CC3 energy : -109.1626537531926147
Iter. 4: Coupled cluster CC3 energy : -109.1626557573929546
Iter. 5: Coupled cluster CC3 energy : -109.1626552821987275
Iter. 6: Coupled cluster CC3 energy : -109.1626554572567755
Iter. 7: Coupled cluster CC3 energy : -109.1626556837087065
Iter. 8: Coupled cluster CC3 energy : -109.1626556682185054
Iter. 9: Coupled cluster CC3 energy : -109.1626556675386155
CC3 energy converged to within 0.10D-07 is -109.162655667539
Final 2-norm of the CC vector function: 1.99373435D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7076717503
Total RSTAR energy: -109.1486910395
Total CC3 energy: -109.1626556675
+--------------------------------------------+
! 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: 59609
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= 0.725985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6250029801 17.0071962227
2 0.6670052563 18.1501362994
3 0.7223600208 19.6564160639
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.537652687482577
@@ 1 2 -108.495650411232617
@@ 1 3 -108.440295646738463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3427 %
Double Excitation Contribution : 6.6573 %
||T1||/||T2|| : 3.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072442 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.079074 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065661 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.079074 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193228
Printed all double excitations greater than 0.051603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7684 %
Double Excitation Contribution : 6.2316 %
||T1||/||T2|| : 3.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.380201 |
| 5 5 | 1 2 | 140 | | 0.846614 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.078202 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.052008 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.065962 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.056607 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.065962 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.056607 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.193668
Printed all double excitations greater than 0.049926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5657 %
Double Excitation Contribution : 7.4343 %
||T1||/||T2|| : 3.5286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.839771 |
| 5 5 | 1 2 | 140 | | 0.418919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.080984 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059564 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059564 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.076169 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.060875 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.076169 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.060875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.192422
Printed all double excitations greater than 0.054532
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= 0.722360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624998 17.007071
2 0.667003 18.150087
3 0.722356 19.656320
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 -108.440299182447902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3427 %
Double Excitation Contribution : 6.6573 %
||T1||/||T2|| : 3.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072441 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.079075 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065661 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.079075 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193228
Printed all double excitations greater than 0.051604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7684 %
Double Excitation Contribution : 6.2316 %
||T1||/||T2|| : 3.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.380177 |
| 5 5 | 1 2 | 140 | | 0.846620 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.078204 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.052008 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.065962 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.056607 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.065962 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.056607 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.193668
Printed all double excitations greater than 0.049926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5658 %
Double Excitation Contribution : 7.4342 %
||T1||/||T2|| : 3.5286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.839783 |
| 5 5 | 1 2 | 140 | | 0.418895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.080985 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059561 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059561 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.076170 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.060875 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.076170 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.060875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.192422
Printed all double excitations greater than 0.054531
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= 0.667003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625033 17.008002
2 0.667027 18.150723
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.495628836743478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3773 %
Double Excitation Contribution : 6.6227 %
||T1||/||T2|| : 3.7549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072070 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.078805 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065537 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.078805 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.193264
Printed all double excitations greater than 0.051469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7971 %
Double Excitation Contribution : 6.2029 %
||T1||/||T2|| : 3.8886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.380161 |
| 5 5 | 1 2 | 140 | | 0.846803 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.077914 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.051833 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.065713 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.056487 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.065713 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.056487 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049811
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.625033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625056 17.008627
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.537600115712038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4004 %
Double Excitation Contribution : 6.5996 %
||T1||/||T2|| : 3.7620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071822 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.078626 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065454 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.078626 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.193288
Printed all double excitations greater than 0.051379
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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= 0.719496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5690680201 15.4851285372
2 0.6446728920 17.5424417546
3 0.7161565551 19.4876111755
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.593587647416129
@@ 1 2 -108.517982775515577
@@ 1 3 -108.446499112429862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5795 %
Double Excitation Contribution (+/-): 0.3940 % / 1.0266 %
||T1||/||T2|| : 8.3304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.902474 |
| 5 5 | 1 2 | 140 | | -0.362230 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031640 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027177 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031640 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.3797 % / 1.5876 %
||T1||/||T2|| : 7.0591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.304085 |
| 1 1 | 2 3 | 56 | | -0.541846 |
| 5 5 | 1 2 | 140 | | 0.758861 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.037960 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.030821 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.030821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4729 %
Double Excitation Contribution (+/-): 0.5710 % / 1.9561 %
||T1||/||T2|| : 6.2106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.811859 |
| 5 5 | 1 2 | 140 | | 0.490164 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.034029 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.035119 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.035119 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.036342 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.036342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031793
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= 0.716157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569063 15.484999
2 0.644664 17.542199
3 0.716144 19.487263
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.446511905582071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5794 %
Double Excitation Contribution (+/-): 0.3940 % / 1.0266 %
||T1||/||T2|| : 8.3303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.902488 |
| 5 5 | 1 2 | 140 | | -0.362197 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031641 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027178 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031641 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.3797 % / 1.5876 %
||T1||/||T2|| : 7.0591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.304061 |
| 1 1 | 2 3 | 56 | | -0.541810 |
| 5 5 | 1 2 | 140 | | 0.758896 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.037961 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.030823 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.030823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4730 %
Double Excitation Contribution (+/-): 0.5710 % / 1.9560 %
||T1||/||T2|| : 6.2107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.811887 |
| 5 5 | 1 2 | 140 | | 0.490125 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.034029 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.035117 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.035117 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.036343 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.036343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031793
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= 0.644664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569093 15.485795
2 0.644681 17.542653
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.517975008249479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5865 %
Double Excitation Contribution (+/-): 0.3916 % / 1.0219 %
||T1||/||T2|| : 8.3514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.902544 |
| 5 5 | 1 2 | 140 | | -0.362170 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031539 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027131 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031539 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0453 %
Double Excitation Contribution (+/-): 0.3771 % / 1.5775 %
||T1||/||T2|| : 7.0824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.304267 |
| 1 1 | 2 3 | 56 | | -0.541759 |
| 5 5 | 1 2 | 140 | | 0.758937 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.037729 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.030680 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.030680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027962
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569121 15.486581
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.593534278997311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5935 %
Double Excitation Contribution (+/-): 0.3892 % / 1.0173 %
||T1||/||T2|| : 8.3724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.902612 |
| 5 5 | 1 2 | 140 | | -0.362101 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031436 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027083 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031436 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023720
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.741788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5777350886 15.7209714675
2 0.6357595210 17.2998965902
3 0.7352256554 20.0065077908
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.584920578936064
@@ 2 2 -108.526896146572213
@@ 2 3 -108.427430012111955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6980 %
Double Excitation Contribution : 8.3020 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.921440 |
| 6 5 | 2 2 | 98 | | 0.225182 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138875 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.084233 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.089722 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068685 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5910 %
Double Excitation Contribution : 6.4090 %
||T1||/||T2|| : 3.8214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.958646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094644 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050909 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.074807 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063237 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.076689 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.063634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193485
Printed all double excitations greater than 0.050632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0345 %
Double Excitation Contribution : 4.9655 %
||T1||/||T2|| : 4.3748
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 | 46 | | 0.959205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.048310 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.058399 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070181 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053826 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050073 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194971
Printed all double excitations greater than 0.044567
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= 0.735226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577738 15.721054
2 0.635763 17.299983
3 0.735233 20.006706
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.427422726914060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6980 %
Double Excitation Contribution : 8.3020 %
||T1||/||T2|| : 3.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.921440 |
| 6 5 | 2 2 | 98 | | 0.225184 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138875 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.084233 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.089722 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068685 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5944 %
Double Excitation Contribution : 6.4056 %
||T1||/||T2|| : 3.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.958663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094603 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050890 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.074785 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063227 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.076666 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.063623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193488
Printed all double excitations greater than 0.050619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0345 %
Double Excitation Contribution : 4.9655 %
||T1||/||T2|| : 4.3748
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 | 46 | | 0.959204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.048310 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.058399 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070181 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053826 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050072 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194971
Printed all double excitations greater than 0.044567
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= 0.635763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577829 15.723525
2 0.635797 17.300912
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.526858826738604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7627 %
Double Excitation Contribution : 8.2373 %
||T1||/||T2|| : 3.3376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.921808 |
| 6 5 | 2 2 | 98 | | 0.225110 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138107 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.083961 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.089173 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068445 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.191586
Printed all double excitations greater than 0.057401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6474 %
Double Excitation Contribution : 6.3526 %
||T1||/||T2|| : 3.8395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.958935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.093908 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050560 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.074415 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063050 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.076265 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.063435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193543
Printed all double excitations greater than 0.050409
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.577829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577879 15.724878
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.584777024349862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7959 %
Double Excitation Contribution : 8.2041 %
||T1||/||T2|| : 3.3450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.921997 |
| 6 5 | 2 2 | 98 | | 0.225077 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.137716 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.083819 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.088895 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068319 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057286
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.731273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4895893743 13.3224045703
2 0.6246315842 16.9970900270
3 0.7255447882 19.7430779926
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.673066293196470
@@ 2 2 -108.538024083350848
@@ 2 3 -108.437110879363274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4844 %
Double Excitation Contribution (+/-): 0.2499 % / 1.2657 %
||T1||/||T2|| : 8.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.921455 |
| 6 5 | 2 2 | 98 | | 0.352662 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026493 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043450 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033714 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1288 %
Double Excitation Contribution (+/-): 0.3991 % / 1.4721 %
||T1||/||T2|| : 7.2417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.968202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038229 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031139 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037941 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.031520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.3701 % / 1.2168 %
||T1||/||T2|| : 7.8751
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 | 46 | | 0.958779 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.026048 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026568 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027103 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
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= 0.725545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489584 13.322259
2 0.624618 16.996723
3 0.725554 19.743341
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.437101220095002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4844 %
Double Excitation Contribution (+/-): 0.2499 % / 1.2657 %
||T1||/||T2|| : 8.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.921455 |
| 6 5 | 2 2 | 98 | | 0.352661 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026493 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043450 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033714 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1288 %
Double Excitation Contribution (+/-): 0.3991 % / 1.4721 %
||T1||/||T2|| : 7.2417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.968203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038229 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031139 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037941 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.031520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4138 %
Double Excitation Contribution (+/-): 0.3699 % / 1.2163 %
||T1||/||T2|| : 7.8767
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 | 46 | | 0.958784 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.026038 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026560 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027094 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025189
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= 0.624618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489656 13.324220
2 0.624645 16.997464
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.538010337114869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4941 %
Double Excitation Contribution (+/-): 0.2486 % / 1.2573 %
||T1||/||T2|| : 8.0873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.921541 |
| 6 5 | 2 2 | 98 | | 0.352554 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026422 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043214 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033604 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1445 %
Double Excitation Contribution (+/-): 0.3956 % / 1.4598 %
||T1||/||T2|| : 7.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.968302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032758 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038034 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031049 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037741 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027243
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489740 13.326506
Converged root to diff. -0.000084 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.672915568037425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5055 %
Double Excitation Contribution (+/-): 0.2470 % / 1.2475 %
||T1||/||T2|| : 8.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.921645 |
| 6 5 | 2 2 | 98 | | 0.352427 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026339 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.042940 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033471 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024450
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.741788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5777350886 15.7209714675
2 0.6357595210 17.2998965902
3 0.7352256554 20.0065077908
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.584920578936050
@@ 3 2 -108.526896146572000
@@ 3 3 -108.427430012111941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6980 %
Double Excitation Contribution : 8.3020 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.921440 |
| 7 5 | 2 2 | 98 | | 0.225182 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063700 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.089722 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068685 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138875 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.084233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5910 %
Double Excitation Contribution : 6.4090 %
||T1||/||T2|| : 3.8214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.958646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094644 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050909 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.076689 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063634 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.074807 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.063237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193485
Printed all double excitations greater than 0.050632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0345 %
Double Excitation Contribution : 4.9655 %
||T1||/||T2|| : 4.3748
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 | 54 | | 0.959205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.048310 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.058399 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053826 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070181 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050073 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194971
Printed all double excitations greater than 0.044567
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= 0.735226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577738 15.721054
2 0.635763 17.299983
3 0.735233 20.006706
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.427422726914060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6980 %
Double Excitation Contribution : 8.3020 %
||T1||/||T2|| : 3.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.921440 |
| 7 5 | 2 2 | 98 | | 0.225184 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063699 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.089722 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068685 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138875 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.084233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5944 %
Double Excitation Contribution : 6.4056 %
||T1||/||T2|| : 3.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.958663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094603 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050890 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.076666 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063623 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.074785 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.063227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193488
Printed all double excitations greater than 0.050619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0345 %
Double Excitation Contribution : 4.9655 %
||T1||/||T2|| : 4.3748
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 | 54 | | 0.959204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.048310 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.058399 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053826 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070181 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050072 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194971
Printed all double excitations greater than 0.044567
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= 0.635763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577829 15.723525
2 0.635797 17.300912
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.526858826738390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7627 %
Double Excitation Contribution : 8.2373 %
||T1||/||T2|| : 3.3376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.921808 |
| 7 5 | 2 2 | 98 | | 0.225110 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063455 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.089173 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068445 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138107 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.083961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.191586
Printed all double excitations greater than 0.057401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6474 %
Double Excitation Contribution : 6.3526 %
||T1||/||T2|| : 3.8395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.958935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.093908 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050560 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.076265 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063435 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.074415 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.063050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193543
Printed all double excitations greater than 0.050409
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.577829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577879 15.724878
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.584777024349862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7959 %
Double Excitation Contribution : 8.2041 %
||T1||/||T2|| : 3.3450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.921997 |
| 7 5 | 2 2 | 98 | | 0.225077 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063332 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.088895 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068319 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.137716 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.083819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057286
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.731273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4895893743 13.3224045703
2 0.6246315842 16.9970900270
3 0.7255447882 19.7430779926
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.673066293196470
@@ 3 2 -108.538024083350649
@@ 3 3 -108.437110879363260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4844 %
Double Excitation Contribution (+/-): 0.2499 % / 1.2657 %
||T1||/||T2|| : 8.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.921455 |
| 7 5 | 2 2 | 98 | | 0.352662 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043450 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033714 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026493 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1288 %
Double Excitation Contribution (+/-): 0.3991 % / 1.4721 %
||T1||/||T2|| : 7.2417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.968202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037941 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031520 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038229 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution (+/-): 0.3701 % / 1.2168 %
||T1||/||T2|| : 7.8751
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 | 54 | | 0.958779 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.026048 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027103 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026568 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
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= 0.725545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489584 13.322259
2 0.624618 16.996723
3 0.725554 19.743341
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.437101220094988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4844 %
Double Excitation Contribution (+/-): 0.2499 % / 1.2657 %
||T1||/||T2|| : 8.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.921455 |
| 7 5 | 2 2 | 98 | | 0.352661 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043450 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033714 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026493 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1288 %
Double Excitation Contribution (+/-): 0.3991 % / 1.4721 %
||T1||/||T2|| : 7.2417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.968203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037941 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031520 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038229 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4138 %
Double Excitation Contribution (+/-): 0.3699 % / 1.2163 %
||T1||/||T2|| : 7.8767
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 | 54 | | 0.958784 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.026038 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027094 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026560 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025189
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= 0.624618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489656 13.324220
2 0.624645 16.997464
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.538010337114670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4941 %
Double Excitation Contribution (+/-): 0.2486 % / 1.2573 %
||T1||/||T2|| : 8.0873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.921541 |
| 7 5 | 2 2 | 98 | | 0.352554 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043214 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033604 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026422 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1445 %
Double Excitation Contribution (+/-): 0.3956 % / 1.4598 %
||T1||/||T2|| : 7.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.968302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032758 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037741 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031426 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038034 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027243
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489740 13.326506
Converged root to diff. -0.000084 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.672915568037411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5055 %
Double Excitation Contribution (+/-): 0.2470 % / 1.2475 %
||T1||/||T2|| : 8.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.921645 |
| 7 5 | 2 2 | 98 | | 0.352427 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.042940 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033471 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026339 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024450
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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= 0.984781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7652072254 20.8223478099
2 0.7692362598 20.9319834146
3 0.9468562717 25.7652698004
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.397448442163110
@@ 4 2 -108.393419407703945
@@ 4 3 -108.215799395856621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1605 %
Double Excitation Contribution : 4.8395 %
||T1||/||T2|| : 4.4344
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 | 40 | | 0.685983 |
| 3 2 | 1 1 | 25 | | 0.685983 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044923 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047244 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045499 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045499 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047244 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195101
Printed all double excitations greater than 0.043998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1355 %
Double Excitation Contribution : 4.8645 %
||T1||/||T2|| : 4.4223
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 | 40 | | -0.686078 |
| 3 2 | 1 1 | 25 | | 0.686078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009820 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009820 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014256 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012989 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.013746 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.012794 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014258 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012985 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.012794 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.020327 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.018154 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.035850 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.025661 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014258 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.012794 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012985 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.013746 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014256 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.012794 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012989 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014077 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.014076 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.014076 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.014077 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.027635 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.013611 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.020327 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.035850 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.018154 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.025661 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027635 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.013611 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.010630 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044106 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022180 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.010631 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.024023 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.037164 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.014902 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.024927 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012775 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.010630 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042530 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015366 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.020060 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009515 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042530 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011398 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.022064 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042530 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011398 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.022064 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.037164 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.014902 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.024927 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012775 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009515 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042530 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015366 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.020060 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.044106 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.022180 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.010631 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.024023 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.009990 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009869 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009919 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.036012 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.026672 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.009990 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.009050 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009869 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009919 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.036012 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.026672 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.009050 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010987 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010987 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.014211 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.013308 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.016462 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.013308 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.014211 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.013308 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.016462 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.013308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.008822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8589 %
Double Excitation Contribution : 75.1411 %
||T1||/||T2|| : 0.5752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.496046 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.404234 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.614548 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.248781 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.248781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.099717
Printed all double excitations greater than 0.173368
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= 0.946856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765279 20.824306
2 0.769309 20.933955
3 0.947637 25.786513
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= 0.947637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765278 20.824281
2 0.769308 20.933931
3 0.947621 25.786086
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.215034425440152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1767 %
Double Excitation Contribution : 4.8233 %
||T1||/||T2|| : 4.4421
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 | 40 | | 0.686041 |
| 3 2 | 1 1 | 25 | | 0.686041 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044793 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047137 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045391 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045391 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047137 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1525 %
Double Excitation Contribution : 4.8475 %
||T1||/||T2|| : 4.4305
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 | 40 | | -0.686139 |
| 3 2 | 1 1 | 25 | | 0.686139 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009817 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009817 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014247 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012988 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.013722 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.012779 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014249 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012985 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.012778 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.020309 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.018143 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.035727 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.025603 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014249 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.012778 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012985 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.013722 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014247 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.012779 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012988 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014058 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.014058 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.014058 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.014058 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.027561 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.013591 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.020309 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.035727 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.018143 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.025603 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027561 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.013591 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.010616 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.043975 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022112 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.010617 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.024006 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.037063 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.014880 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.024903 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012771 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.010616 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042421 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015357 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.020044 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009513 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042421 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011390 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.022045 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042421 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011390 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.022045 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.037063 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.014880 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.024903 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012771 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009513 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042421 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015357 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.020044 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.043975 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.022112 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.010617 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.024006 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.009973 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009862 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009912 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.035894 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.026614 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.009973 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.009045 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009862 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009912 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035894 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.026614 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.009045 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010982 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010982 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.014194 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.013299 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.016440 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.013299 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.014194 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.013299 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.016440 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.013299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.008807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5536 %
Double Excitation Contribution : 74.4464 %
||T1||/||T2|| : 0.5859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.503006 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.402351 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.611027 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.247752 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.247752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.101101
Printed all double excitations greater than 0.172565
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= 0.769308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765605 20.833165
2 0.769639 20.942947
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= 0.769639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765604 20.833155
2 0.769639 20.942937
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.393016879647320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2469 %
Double Excitation Contribution : 4.7531 %
||T1||/||T2|| : 4.4765
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 | 40 | | 0.686291 |
| 3 2 | 1 1 | 25 | | 0.686291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044231 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046699 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044955 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044955 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046699 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2269 %
Double Excitation Contribution : 4.7731 %
||T1||/||T2|| : 4.4666
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 | 40 | | -0.686407 |
| 3 2 | 1 1 | 25 | | 0.686407 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009788 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009788 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014200 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012980 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.013624 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.012724 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014202 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012977 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.012724 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.020243 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.018103 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.035179 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.025324 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014202 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.012724 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012977 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.013624 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014200 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.012724 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012980 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.013988 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.013988 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.013988 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.013988 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.027215 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.013472 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.020243 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.035179 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.018103 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.025324 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027215 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.013472 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.010555 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.043425 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.021830 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.010555 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023918 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.036640 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.014793 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.024792 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012750 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.010555 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041989 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015311 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019970 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009496 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.041989 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011355 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021959 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.041989 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011355 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021959 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.036640 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.014793 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.024792 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012750 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009496 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.041989 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015311 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019970 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.043425 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.021830 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.010555 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023918 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.009881 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009848 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009895 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.035313 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.026301 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.009881 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.009029 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009848 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009895 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035313 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.026301 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.009029 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010955 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010955 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.014117 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.013258 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.016332 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.013258 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.014117 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.013258 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.016332 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.013258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195169
Printed all double excitations greater than 0.008739
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765609 20.833273
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.397046951390607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2469 %
Double Excitation Contribution : 4.7531 %
||T1||/||T2|| : 4.4765
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 | 40 | | 0.686291 |
| 3 2 | 1 1 | 25 | | 0.686291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044231 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046699 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044955 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044955 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046699 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043603
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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= 0.979165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7574009617 20.6099285698
2 0.7703350734 20.9618836517
3 0.9382535092 25.5311767265
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.405254705837848
@@ 4 2 -108.392320594175828
@@ 4 3 -108.224402158291070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5443 %
Double Excitation Contribution (+/-): 0.3213 % / 1.1344 %
||T1||/||T2|| : 8.2277
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 | 40 | | 0.696582 |
| 3 2 | 1 1 | 25 | | 0.696582 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006156 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005756 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007249 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006522 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006365 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005033 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009758 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008902 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016462 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012058 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007249 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006365 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006522 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006156 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005756 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007398 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008174 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007398 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010305 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014088 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006642 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005792 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005033 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009758 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016462 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008902 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012058 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010305 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014088 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005792 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006642 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015262 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022950 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010342 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011069 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005466 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009952 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012268 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014259 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018979 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006056 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007759 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008447 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012629 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006468 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020035 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008063 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010189 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006718 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004866 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018553 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005060 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005615 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010555 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010876 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018553 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005615 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010876 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014259 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018979 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006056 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007759 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008447 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012629 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006468 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006718 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004866 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020035 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008063 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010189 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.015262 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022950 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010342 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011069 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005466 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009952 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012268 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005060 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010555 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005559 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004962 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004923 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017468 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012937 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005559 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004962 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004923 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017468 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012937 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005348 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005348 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006173 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005767 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005028 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008945 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006914 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004950 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005028 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005767 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004950 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006173 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008945 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.004826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4242 %
Double Excitation Contribution (+/-): 0.3368 % / 1.2390 %
||T1||/||T2|| : 7.9031
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 | 40 | | -0.697916 |
| 3 2 | 1 1 | 25 | | 0.697916 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006099 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006333 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005899 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006334 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005897 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005514 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010381 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009259 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017657 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012938 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006334 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005897 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006333 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005899 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.007031 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006073 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006069 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006072 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.011160 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.014759 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006984 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005865 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005514 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010381 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017657 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009259 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012938 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011160 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014759 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005865 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006984 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005509 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015308 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023256 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010182 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011049 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005510 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009961 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012279 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014234 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019106 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006035 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007774 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008417 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012713 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006521 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005509 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022473 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008238 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010453 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006833 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020078 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005162 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005431 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011912 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010964 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020078 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005431 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010964 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.014234 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.019106 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.006035 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007774 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008417 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012713 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006521 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006833 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022473 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008238 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010453 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.015308 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023256 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010182 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011049 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005510 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009961 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012279 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005162 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011912 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005632 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.017745 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.013439 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005632 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017745 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013439 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005405 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005405 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007167 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005439 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009757 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008707 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.005439 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007167 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.009757 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.008707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.005021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0094 %
Double Excitation Contribution (+/-): 0.8674 % / 99.1232 %
||T1||/||T2|| : 0.0097
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 | 40 | | -0.006815 |
| 3 2 | 1 1 | 25 | | 0.006815 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.479641 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.699372 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.289975 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.289975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.001943
Printed all double excitations greater than 0.199991
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= 0.938254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757470 20.611814
2 0.770412 20.963976
3 0.939413 25.562727
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= 0.939413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757471 20.611827
2 0.770412 20.963990
3 0.939381 25.561846
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.223275101412938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5500 %
Double Excitation Contribution (+/-): 0.3199 % / 1.1300 %
||T1||/||T2|| : 8.2441
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 | 40 | | 0.696601 |
| 3 2 | 1 1 | 25 | | 0.696601 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006151 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005755 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007243 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006521 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006357 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005026 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009750 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008897 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016397 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012027 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007243 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006357 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006521 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006151 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005755 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007385 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008156 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007385 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010263 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014052 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006631 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005773 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005026 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009750 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016397 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008897 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012027 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010263 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014052 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005773 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006631 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015207 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022878 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010305 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011035 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005458 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009941 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012258 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014210 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018926 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006042 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007746 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008436 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012616 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006466 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019976 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008058 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010180 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006715 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004866 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018498 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005055 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005611 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010542 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010866 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018498 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005611 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010866 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014210 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018926 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006042 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007746 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008436 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012616 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006466 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006715 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004866 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019976 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008058 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010180 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.015207 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022878 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010305 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011035 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005458 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009941 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012258 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005055 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010542 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005552 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004960 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004921 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017406 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012905 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005552 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004960 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004921 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017406 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012905 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005345 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005345 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006163 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005754 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005018 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008937 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006911 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004943 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005018 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005754 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004943 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006163 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008937 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.004817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.3354 % / 1.2341 %
||T1||/||T2|| : 7.9193
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 | 40 | | -0.697939 |
| 3 2 | 1 1 | 25 | | 0.697939 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006102 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006328 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005898 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006329 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005896 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005508 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010371 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009252 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017595 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012907 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006329 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005896 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006328 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005898 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.007013 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006069 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006061 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006069 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.011122 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.014717 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006971 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005846 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005508 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010371 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017595 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009252 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012907 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011122 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014717 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005846 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006971 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005500 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015249 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023180 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010143 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011012 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005501 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009951 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012268 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014180 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019049 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006021 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007762 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008405 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012698 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006519 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005500 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022412 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008232 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010442 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006830 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020020 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005157 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005427 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011899 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010953 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020020 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005427 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010953 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.014180 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.019049 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.006021 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007762 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008405 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012698 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006519 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006830 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022412 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008232 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010442 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.015249 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023180 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010143 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011012 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005501 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009951 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012268 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005157 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011899 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005620 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.017679 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.013404 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005620 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017679 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013404 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005402 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005402 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007155 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005433 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009744 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008700 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.005433 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007155 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.009744 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.008700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.005011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0092 %
Double Excitation Contribution (+/-): 0.8674 % / 99.1234 %
||T1||/||T2|| : 0.0096
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 | 40 | | -0.006720 |
| 3 2 | 1 1 | 25 | | 0.006720 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.480204 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.698653 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.290065 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.290065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.001916
Printed all double excitations greater than 0.199991
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= 0.770412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757748 20.619365
2 0.770719 20.972323
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= 0.770719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757748 20.619367
2 0.770719 20.972326
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 -108.391936848791715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5719 %
Double Excitation Contribution (+/-): 0.3150 % / 1.1131 %
||T1||/||T2|| : 8.3080
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 | 40 | | 0.696673 |
| 3 2 | 1 1 | 25 | | 0.696673 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006129 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005751 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007219 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006516 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006328 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005001 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009717 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008875 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016162 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011904 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007219 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006328 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006516 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006129 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005751 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007344 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008102 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007344 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010114 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013896 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006572 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005702 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005001 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009717 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016162 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008875 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011904 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010114 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013896 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005702 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006572 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014996 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022602 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010165 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010905 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005427 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009903 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012215 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014017 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018724 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005995 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007704 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008392 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012562 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006455 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019768 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008034 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010143 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006701 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004858 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018301 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005036 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005594 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010500 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010826 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018301 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005594 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010826 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014017 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018724 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005995 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007704 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008392 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012562 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006455 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006701 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004858 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019768 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008034 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010143 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014996 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022602 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010165 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010905 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005427 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009903 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012215 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005036 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010500 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005506 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004952 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004910 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017161 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012773 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005506 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004952 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004910 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017161 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012773 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005331 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005331 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006124 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005732 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004966 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008888 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006889 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004888 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.004966 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005732 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004888 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006124 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008888 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.004780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4547 %
Double Excitation Contribution (+/-): 0.3301 % / 1.2152 %
||T1||/||T2|| : 7.9820
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 | 40 | | -0.698024 |
| 3 2 | 1 1 | 25 | | 0.698024 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006094 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004989 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004989 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006307 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005894 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006308 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005893 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005482 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010336 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009229 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017339 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012777 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006308 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005893 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006307 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005894 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.006941 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006054 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006031 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006054 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010966 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.014537 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006904 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005770 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005482 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010336 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017339 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009229 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012777 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010966 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014537 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005770 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006904 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005466 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015028 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022898 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009997 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010875 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005467 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009911 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012224 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013979 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018840 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005972 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007720 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008359 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012643 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006508 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005466 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022192 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008207 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010403 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006817 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019815 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005137 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005409 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011851 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010914 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.019815 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005409 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010914 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.013979 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.018840 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005972 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007720 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008359 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012643 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006508 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006817 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022192 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008207 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010403 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.015028 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022898 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009997 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010875 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005467 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009911 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012224 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005137 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011851 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005567 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.017408 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.013255 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005567 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017408 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013255 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005383 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005383 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007111 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005414 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009690 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008672 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.005414 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007111 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.009690 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.008672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.004972
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.757748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757768 20.619904
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.404888124636699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5732 %
Double Excitation Contribution (+/-): 0.3146 % / 1.1122 %
||T1||/||T2|| : 8.3119
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 | 40 | | 0.696677 |
| 3 2 | 1 1 | 25 | | 0.696677 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006127 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005751 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007216 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006515 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006326 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004999 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009714 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008875 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016152 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011900 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007216 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006326 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006515 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006127 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005751 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007339 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008097 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007339 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010107 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013887 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006569 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005698 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004999 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009714 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016152 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008875 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011900 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010107 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013887 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005698 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006569 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014987 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022589 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010159 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010899 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005425 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009899 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012212 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014009 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018714 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005991 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007700 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008388 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012559 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006454 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019754 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008032 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010140 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006698 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004856 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018287 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005032 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005593 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010492 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010822 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018287 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005593 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010822 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014009 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018714 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005991 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007700 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008388 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012559 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006454 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006698 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004856 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019754 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008032 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010140 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014987 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022589 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010159 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010899 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005425 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009899 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012212 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005032 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010492 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005502 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004951 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004910 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017148 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012766 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005502 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004951 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004910 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017148 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012766 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005331 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005331 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006121 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005729 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004961 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008883 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006888 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004884 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.004961 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005729 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004884 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006121 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008883 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.004778
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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= 0.650088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6106899887 16.6177199162
2 0.6154514253 16.7472851957
3 0.6468708615 17.6022515452
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.551965678820480
@@ 5 2 -108.547204242264428
@@ 5 3 -108.515784806085563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1033 %
Double Excitation Contribution : 5.8967 %
||T1||/||T2|| : 3.9948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.439442 |
| 5 1 | 1 3 | 57 | | 0.808488 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.081007 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070354 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.057045 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.194014
Printed all double excitations greater than 0.048566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8781 %
Double Excitation Contribution : 4.1219 %
||T1||/||T2|| : 4.8230
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 | 85 | | 0.652647 |
| 6 2 | 2 1 | 86 | | 0.227212 |
| 7 3 | 1 1 | 101 | | -0.652647 |
| 7 3 | 2 1 | 102 | | -0.227212 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063396 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0203 %
Double Excitation Contribution : 7.9797 %
||T1||/||T2|| : 3.3958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.766428 |
| 1 5 | 2 2 | 145 | | -0.213053 |
| 5 1 | 1 3 | 57 | | 0.462979 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.073417 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.065407 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.073417 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.065407 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.097671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.191854
Printed all double excitations greater than 0.056497
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= 0.646871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610690 16.617731
2 0.615457 16.747445
3 0.646875 17.602356
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.515780974496863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1033 %
Double Excitation Contribution : 5.8967 %
||T1||/||T2|| : 3.9948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.439418 |
| 5 1 | 1 3 | 57 | | 0.808503 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.081007 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070355 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.057044 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.194014
Printed all double excitations greater than 0.048566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8781 %
Double Excitation Contribution : 4.1219 %
||T1||/||T2|| : 4.8230
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 | 85 | | 0.652647 |
| 6 2 | 2 1 | 86 | | 0.227212 |
| 7 3 | 1 1 | 101 | | -0.652647 |
| 7 3 | 2 1 | 102 | | -0.227212 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063396 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0223 %
Double Excitation Contribution : 7.9777 %
||T1||/||T2|| : 3.3963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.766446 |
| 1 5 | 2 2 | 145 | | -0.213047 |
| 5 1 | 1 3 | 57 | | 0.462973 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.073403 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.065402 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.073403 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.065402 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.097650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.191857
Printed all double excitations greater than 0.056490
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= 0.615457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610716 16.618440
2 0.615524 16.749268
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.547131366399711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1173 %
Double Excitation Contribution : 5.8827 %
||T1||/||T2|| : 3.9999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.439437 |
| 5 1 | 1 3 | 57 | | 0.808602 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.080852 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070234 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.056964 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.194028
Printed all double excitations greater than 0.048509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8859 %
Double Excitation Contribution : 4.1141 %
||T1||/||T2|| : 4.8277
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 | 85 | | 0.652678 |
| 6 2 | 2 1 | 86 | | 0.227208 |
| 7 3 | 1 1 | 101 | | -0.652678 |
| 7 3 | 2 1 | 102 | | -0.227208 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063262 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040567
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610717 16.618454
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.551938692844743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1173 %
Double Excitation Contribution : 5.8827 %
||T1||/||T2|| : 3.9999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.439437 |
| 5 1 | 1 3 | 57 | | 0.808602 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.080852 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070234 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.056964 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.194028
Printed all double excitations greater than 0.048509
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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= 0.587835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5339729679 14.5301435875
2 0.5745770809 15.6350377071
3 0.5852302197 15.9249243604
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.628682699631455
@@ 5 2 -108.588078586620583
@@ 5 3 -108.577425447806220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2925 %
Double Excitation Contribution (+/-): 0.1752 % / 0.5323 %
||T1||/||T2|| : 11.8463
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 | 85 | | 0.610206 |
| 6 2 | 2 1 | 86 | | 0.296386 |
| 7 3 | 1 1 | 101 | | 0.610206 |
| 7 3 | 2 1 | 102 | | 0.296386 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003972 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005685 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005685 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007541 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008947 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006483 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005554 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003940 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007339 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003826 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003391 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003867 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007126 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003367 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006868 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005060 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003981 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004517 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010147 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003910 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003952 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003391 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003867 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005554 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003940 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007339 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003826 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007126 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003367 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006868 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005060 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003981 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004517 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010147 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003910 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003952 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006640 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008947 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007720 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006483 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007541 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003733 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004171 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005755 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004493 |
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003548 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005755 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004493 |
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003548 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003434 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007648 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006011 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007649 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006009 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004365 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004366 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008494 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004856 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004092 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004191 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004801 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006081 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008495 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004092 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005292 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004795 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005810 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004231 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008173 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004586 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003788 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003686 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004220 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005119 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003481 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005706 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008172 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004585 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005121 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003482 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003619 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004001 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003434 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007649 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006009 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007648 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006011 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004366 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004365 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004856 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004191 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004801 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006081 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008494 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008495 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004092 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004092 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008172 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004585 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005121 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003482 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005707 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005292 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004795 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005810 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004231 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008173 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004586 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003788 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003686 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004220 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005119 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003481 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003619 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004001 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003392 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003392 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006640 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007720 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003733 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2539 %
Double Excitation Contribution (+/-): 0.1490 % / 0.5971 %
||T1||/||T2|| : 11.5337
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 | 85 | | 0.644890 |
| 6 2 | 2 1 | 86 | | 0.273324 |
| 7 3 | 1 1 | 101 | | -0.644890 |
| 7 3 | 2 1 | 102 | | -0.273324 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008038 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008282 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010106 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006274 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.006930 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006727 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004530 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004149 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004553 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005432 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.004038 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003898 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003867 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003689 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003901 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004154 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005637 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005585 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004777 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.007719 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005398 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004687 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.005358 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012448 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003916 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006035 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004154 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006930 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006727 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004530 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003898 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005637 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005585 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004777 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.007719 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005398 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004687 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.005358 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003916 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006035 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003867 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003901 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007508 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008282 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010106 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006729 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006274 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012448 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008038 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004149 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003642 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004553 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005432 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.004038 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003689 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003541 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007978 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006470 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004655 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004874 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004285 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004986 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004189 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004881 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006379 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003601 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003577 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003599 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008426 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003808 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004538 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004814 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005971 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005067 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005608 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006747 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004803 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008122 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004704 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003570 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004601 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005212 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003571 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003986 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003541 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004655 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004874 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007978 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006470 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004285 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004986 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.004189 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004881 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006379 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003601 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003577 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003599 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008426 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003808 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004538 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004814 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005971 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005067 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005608 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006747 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004803 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008122 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004704 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003570 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004601 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005212 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003571 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003986 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003692 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004423 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004158 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.006014 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004850 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005294 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003717 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003692 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004423 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004158 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.006014 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007508 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006729 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004850 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003642 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005294 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.003455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6911 %
Double Excitation Contribution (+/-): 0.2612 % / 1.0477 %
||T1||/||T2|| : 8.6833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.526646 |
| 5 1 | 1 3 | 57 | | 0.775451 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.023800 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025451 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022882
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= 0.585230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.533974 14.530161
2 0.574579 15.635076
3 0.585228 15.924853
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 -108.577428076665512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2925 %
Double Excitation Contribution (+/-): 0.1752 % / 0.5323 %
||T1||/||T2|| : 11.8463
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 | 85 | | 0.610201 |
| 6 2 | 2 1 | 86 | | 0.296385 |
| 7 3 | 1 1 | 101 | | 0.610201 |
| 7 3 | 2 1 | 102 | | 0.296385 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003972 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005685 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005685 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007541 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008947 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006483 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005554 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003940 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007340 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003826 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003391 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003867 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007126 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003366 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006868 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005060 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003981 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004517 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010147 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003910 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003952 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003391 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003867 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005554 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003940 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007340 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003826 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007126 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003366 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006868 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005060 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003981 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004517 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010147 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003910 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003952 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006640 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008947 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007720 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006483 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007541 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003733 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004171 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005755 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004493 |
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003548 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005755 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004493 |
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003548 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003434 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007648 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006011 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007649 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006009 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004365 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004366 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008494 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004856 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004091 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004191 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004801 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006081 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008495 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004092 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005292 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004795 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005810 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004231 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008173 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004586 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003788 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003686 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004220 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005119 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003481 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005706 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008172 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004585 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005121 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003482 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003619 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004001 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003434 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007649 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006009 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007648 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006011 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004366 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004365 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004856 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004191 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004801 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006081 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008494 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008495 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004091 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004092 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008172 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004585 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005121 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003482 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005707 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005292 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004795 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005810 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004231 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008173 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004586 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003788 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003686 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004220 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005119 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003481 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003619 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004001 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003392 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003392 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006640 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007720 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003733 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2539 %
Double Excitation Contribution (+/-): 0.1490 % / 0.5971 %
||T1||/||T2|| : 11.5337
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 | 85 | | 0.644890 |
| 6 2 | 2 1 | 86 | | 0.273324 |
| 7 3 | 1 1 | 101 | | -0.644890 |
| 7 3 | 2 1 | 102 | | -0.273324 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008038 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008282 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010106 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006274 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.006930 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006727 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004530 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004149 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004553 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005432 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.004038 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003898 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003867 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003689 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003901 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004154 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005637 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005585 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004777 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.007719 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005398 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004687 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.005358 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012448 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003916 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006035 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004154 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006930 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006727 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004530 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003898 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005637 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005585 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004777 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.007719 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005398 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004687 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.005358 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003916 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006035 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003867 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003901 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007508 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008282 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010106 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006729 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006274 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012448 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008038 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004149 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003642 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004553 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005432 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.004038 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003689 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003541 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007978 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006470 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004655 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004874 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004285 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004986 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004189 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004881 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006379 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003601 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003577 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003599 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008426 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003808 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004538 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004814 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005971 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005067 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005608 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006747 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004803 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008122 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004704 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003570 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004601 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005212 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003571 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003986 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003541 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004655 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004874 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007978 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006470 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004285 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004986 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.004189 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004881 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006379 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003601 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003577 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003599 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008426 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003808 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004538 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004814 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005971 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005067 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005608 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006747 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004803 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008122 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004704 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003570 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004601 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005212 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003571 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003986 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003692 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004423 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004158 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.006014 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004850 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005294 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003717 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003692 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004423 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004158 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.006014 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007508 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006729 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004850 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003642 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005294 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.003455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6911 %
Double Excitation Contribution (+/-): 0.2612 % / 1.0477 %
||T1||/||T2|| : 8.6833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.526645 |
| 5 1 | 1 3 | 57 | | 0.775449 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.023800 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025451 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022882
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= 0.574579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.533976 14.530232
2 0.574584 15.635235
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.588071348784837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2925 %
Double Excitation Contribution (+/-): 0.1752 % / 0.5323 %
||T1||/||T2|| : 11.8463
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 | 85 | | 0.610201 |
| 6 2 | 2 1 | 86 | | 0.296385 |
| 7 3 | 1 1 | 101 | | 0.610201 |
| 7 3 | 2 1 | 102 | | 0.296385 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003972 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005685 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005685 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007541 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008947 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006483 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005554 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003940 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007340 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003826 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003391 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003867 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007126 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003366 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006868 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005060 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003981 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004517 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010147 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003910 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003952 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003391 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003867 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005554 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003940 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007340 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003826 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007126 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003366 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006868 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005060 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003981 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004517 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010147 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003910 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003952 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006640 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008947 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007720 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006483 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007541 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003733 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004171 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005755 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004493 |
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003548 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005755 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004493 |
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003548 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003434 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007648 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006011 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007649 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006009 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004365 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004366 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008494 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004856 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004091 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004191 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004801 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006081 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008495 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004092 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005292 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004795 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005810 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004231 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008173 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004586 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003788 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003686 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004220 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005119 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003481 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005706 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008172 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004585 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005121 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003482 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003619 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004001 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003434 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007649 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006009 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007648 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006011 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004366 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004365 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004856 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004191 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004801 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006081 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008494 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008495 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004091 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004092 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008172 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004585 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005121 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003482 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005707 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005292 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004795 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005810 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004231 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008173 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004586 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003788 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003686 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004220 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005119 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003481 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003619 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004001 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003392 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003392 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006640 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007720 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003733 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2539 %
Double Excitation Contribution (+/-): 0.1490 % / 0.5971 %
||T1||/||T2|| : 11.5337
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 | 85 | | 0.644890 |
| 6 2 | 2 1 | 86 | | 0.273324 |
| 7 3 | 1 1 | 101 | | -0.644890 |
| 7 3 | 2 1 | 102 | | -0.273324 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008038 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008282 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010106 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006274 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.006930 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006727 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004530 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004149 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004553 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005432 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.004038 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003898 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003867 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003689 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003901 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004154 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005637 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005585 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004777 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.007719 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005398 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004687 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.005358 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012448 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003916 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006035 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004154 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006930 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006727 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004530 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003898 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005637 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005585 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004777 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.007719 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005398 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004687 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.005358 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003916 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006035 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003867 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003901 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007508 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008282 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010106 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006729 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006274 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012448 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008038 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004149 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003642 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004553 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005432 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.004038 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003689 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003541 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007978 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006470 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004655 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004874 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004285 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004986 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004189 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004881 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006379 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003601 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003577 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003599 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008426 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003808 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004538 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004814 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005971 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005067 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005608 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006747 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004803 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008122 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004704 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003570 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004601 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005212 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003571 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003986 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003541 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004655 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004874 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007978 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006470 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004285 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004986 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.004189 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004881 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006379 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003601 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003577 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003599 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008426 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003808 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004538 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004814 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005971 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005067 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005608 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006747 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004803 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008122 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004704 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003570 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004601 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005212 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003571 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003986 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003692 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004423 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004158 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.006014 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004850 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005294 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003717 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003692 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004423 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004158 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.006014 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007508 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006729 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004850 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003642 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005294 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.003455
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.533976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534020 14.531436
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.628635188083692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2937 %
Double Excitation Contribution (+/-): 0.1749 % / 0.5314 %
||T1||/||T2|| : 11.8565
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 | 85 | | 0.610203 |
| 6 2 | 2 1 | 86 | | 0.296369 |
| 7 3 | 1 1 | 101 | | 0.610203 |
| 7 3 | 2 1 | 102 | | 0.296369 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003962 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005673 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005673 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007534 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008926 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006476 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005548 |
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003938 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007330 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003824 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003388 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003863 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007105 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006851 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005054 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003976 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004512 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011407 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010133 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003908 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003951 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003388 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003863 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005548 |
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003938 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007330 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003824 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007105 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006851 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005054 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003976 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004512 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010133 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003908 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003951 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006622 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008926 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007712 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006476 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011407 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007534 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003731 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004168 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005746 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004492 |
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003549 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005746 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004492 |
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003549 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003433 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007642 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006009 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007643 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006007 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004363 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004363 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008486 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004848 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004090 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004184 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004796 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006077 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008487 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004090 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005278 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004789 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005806 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004229 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008166 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004584 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003785 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003683 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004219 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005118 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003480 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005701 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008165 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004583 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005120 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003481 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003618 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003998 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003433 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007643 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006007 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007642 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006009 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004363 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004363 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004848 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004184 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004796 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006077 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008486 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008487 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004090 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004090 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008165 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004583 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005120 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003481 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005702 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005278 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004789 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005806 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004229 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008166 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004584 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003785 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003683 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004219 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005118 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003480 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003618 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003998 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003389 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003389 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006622 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007712 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003731 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003362
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.776402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5030694448 13.6892159477
2 0.6760644641 18.3966498832
3 0.7694436295 20.9376262296
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.659586222702799
@@ 6 2 -108.486591203443112
@@ 6 3 -108.393212038062345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5634 %
Double Excitation Contribution : 6.4366 %
||T1||/||T2|| : 3.8126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.918816 |
| 6 1 | 2 3 | 34 | | 0.281392 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073534 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058767 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072590 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.112957 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053910 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193456
Printed all double excitations greater than 0.050741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0956 %
Double Excitation Contribution : 6.9044 %
||T1||/||T2|| : 3.6720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.953494 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.067187 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.083823 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.081458 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.068076 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060469 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.075915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192972
Printed all double excitations greater than 0.052552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6387 %
Double Excitation Contribution : 5.3613 %
||T1||/||T2|| : 4.2014
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 | 49 | | 0.963244 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051203 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.050683 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063314 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055845 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.072472 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.048350 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.060218 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.048464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046309
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= 0.769444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503074 13.689350
2 0.676068 18.396738
3 0.769458 20.938016
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.393197702720599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5658 %
Double Excitation Contribution : 6.4342 %
||T1||/||T2|| : 3.8134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.918830 |
| 6 1 | 2 3 | 34 | | 0.281388 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073513 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058758 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072581 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.112934 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053904 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193459
Printed all double excitations greater than 0.050731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0994 %
Double Excitation Contribution : 6.9006 %
||T1||/||T2|| : 3.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.953515 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.067175 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.083794 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.081430 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.068063 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060434 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.075877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6416 %
Double Excitation Contribution : 5.3584 %
||T1||/||T2|| : 4.2027
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 | 49 | | 0.963259 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051187 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.050664 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063287 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055820 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.072442 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.048340 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.060188 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.048442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046296
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= 0.676068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503125 13.690741
2 0.676097 18.397525
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.486559026484940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6039 %
Double Excitation Contribution : 6.3961 %
||T1||/||T2|| : 3.8255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.919035 |
| 6 1 | 2 3 | 34 | | 0.281380 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073178 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058600 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072402 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.112479 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053759 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193498
Printed all double excitations greater than 0.050581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1539 %
Double Excitation Contribution : 6.8461 %
||T1||/||T2|| : 3.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.953811 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.066974 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.083313 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.080987 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.067846 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060060 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.075333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.193033
Printed all double excitations greater than 0.052330
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.503125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503225 13.693455
Converged root to diff. -0.000100 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.659430435603127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6684 %
Double Excitation Contribution : 6.3316 %
||T1||/||T2|| : 3.8463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.919378 |
| 6 1 | 2 3 | 34 | | 0.281374 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.072627 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058329 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072087 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.111707 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053507 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193565
Printed all double excitations greater than 0.050325
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.770024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4513665095 12.2823075099
2 0.6694827310 18.2175518157
3 0.7637042515 20.7814498114
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.711289158024897
@@ 6 2 -108.493172936518775
@@ 6 3 -108.398951415999903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6302 %
Double Excitation Contribution (+/-): 0.2700 % / 1.0998 %
||T1||/||T2|| : 8.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.923753 |
| 6 1 | 2 3 | 34 | | 0.351545 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039273 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031186 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024332 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.2969 % / 1.6859 %
||T1||/||T2|| : 7.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.968928 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033418 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.041640 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.041747 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033943 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2702 %
Double Excitation Contribution (+/-): 0.4100 % / 1.3198 %
||T1||/||T2|| : 7.5371
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 | 49 | | 0.969476 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030690 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032202 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028096 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.027378 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.031097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026305
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= 0.763704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451361 12.282161
2 0.669468 18.217157
3 0.763699 20.781299
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.398956968928005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6302 %
Double Excitation Contribution (+/-): 0.2700 % / 1.0998 %
||T1||/||T2|| : 8.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.923753 |
| 6 1 | 2 3 | 34 | | 0.351544 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039273 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031186 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024332 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.2969 % / 1.6859 %
||T1||/||T2|| : 7.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.968930 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033419 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.041640 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.041747 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033943 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2702 %
Double Excitation Contribution (+/-): 0.4100 % / 1.3198 %
||T1||/||T2|| : 7.5372
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 | 49 | | 0.969477 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030690 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032202 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028096 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.027378 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.031097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026305
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= 0.669468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451429 12.284006
2 0.669498 18.217979
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.493157219815600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6377 %
Double Excitation Contribution (+/-): 0.2686 % / 1.0937 %
||T1||/||T2|| : 8.5092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.923827 |
| 6 1 | 2 3 | 34 | | 0.351456 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039111 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031108 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024277 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0335 %
Double Excitation Contribution (+/-): 0.2946 % / 1.6719 %
||T1||/||T2|| : 7.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.969034 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033314 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.041393 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.041513 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033830 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028046
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451574 12.287965
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451575 12.287968
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 -108.711081141489743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6530 %
Double Excitation Contribution (+/-): 0.2659 % / 1.0811 %
||T1||/||T2|| : 8.5581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.923961 |
| 6 1 | 2 3 | 34 | | 0.351318 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.038766 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.030934 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024166 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023212
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.776402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5030694448 13.6892159477
2 0.6760644641 18.3966498832
3 0.7694436295 20.9376262296
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.659586222702785
@@ 7 2 -108.486591203442913
@@ 7 3 -108.393212038062302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5634 %
Double Excitation Contribution : 6.4366 %
||T1||/||T2|| : 3.8126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.918816 |
| 7 1 | 2 3 | 34 | | 0.281392 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.112957 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053910 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072590 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058767 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073534 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193456
Printed all double excitations greater than 0.050741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0956 %
Double Excitation Contribution : 6.9044 %
||T1||/||T2|| : 3.6720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.953494 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.068076 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.081458 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.083823 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.067187 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060469 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.075915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192972
Printed all double excitations greater than 0.052552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6387 %
Double Excitation Contribution : 5.3613 %
||T1||/||T2|| : 4.2014
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 | 57 | | 0.963244 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051203 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.050683 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.072472 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.048350 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.060218 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.048464 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055845 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046309
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= 0.769444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503074 13.689350
2 0.676068 18.396738
3 0.769458 20.938016
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.393197702720542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5658 %
Double Excitation Contribution : 6.4342 %
||T1||/||T2|| : 3.8134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.918830 |
| 7 1 | 2 3 | 34 | | 0.281388 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.112934 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053904 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072581 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058758 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073513 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193459
Printed all double excitations greater than 0.050731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0994 %
Double Excitation Contribution : 6.9006 %
||T1||/||T2|| : 3.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.953515 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.068063 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.081430 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.083794 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.067175 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060434 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.075877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6416 %
Double Excitation Contribution : 5.3584 %
||T1||/||T2|| : 4.2027
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 | 57 | | 0.963259 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051187 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.050664 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.072442 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.048340 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.060188 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.048442 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055820 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046296
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= 0.676068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503125 13.690741
2 0.676097 18.397525
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.486559026484727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6039 %
Double Excitation Contribution : 6.3961 %
||T1||/||T2|| : 3.8255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.919035 |
| 7 1 | 2 3 | 34 | | 0.281380 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.112479 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053759 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072402 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058600 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073178 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193498
Printed all double excitations greater than 0.050581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1539 %
Double Excitation Contribution : 6.8461 %
||T1||/||T2|| : 3.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.953811 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.067846 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.080987 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.083313 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.066974 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060060 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.075333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.193033
Printed all double excitations greater than 0.052330
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.503125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503225 13.693455
Converged root to diff. -0.000100 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.659430435603127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6684 %
Double Excitation Contribution : 6.3316 %
||T1||/||T2|| : 3.8463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.919378 |
| 7 1 | 2 3 | 34 | | 0.281374 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.111707 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053507 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072087 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058329 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.072627 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193565
Printed all double excitations greater than 0.050325
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.770024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4513665095 12.2823075099
2 0.6694827310 18.2175518157
3 0.7637042515 20.7814498114
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.711289158024897
@@ 7 2 -108.493172936518576
@@ 7 3 -108.398951415999903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6302 %
Double Excitation Contribution (+/-): 0.2700 % / 1.0998 %
||T1||/||T2|| : 8.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.923753 |
| 7 1 | 2 3 | 34 | | 0.351545 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024332 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031186 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039273 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.2969 % / 1.6859 %
||T1||/||T2|| : 7.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.968928 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033943 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.041747 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.041640 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033418 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2702 %
Double Excitation Contribution (+/-): 0.4100 % / 1.3198 %
||T1||/||T2|| : 7.5371
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 | 57 | | 0.969476 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030690 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.027378 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.031097 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028096 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026305
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= 0.763704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451361 12.282161
2 0.669468 18.217157
3 0.763699 20.781299
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.398956968928061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6302 %
Double Excitation Contribution (+/-): 0.2700 % / 1.0998 %
||T1||/||T2|| : 8.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.923753 |
| 7 1 | 2 3 | 34 | | 0.351544 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024332 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031186 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039273 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.2969 % / 1.6859 %
||T1||/||T2|| : 7.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.968930 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033943 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.041747 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.041640 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033419 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2702 %
Double Excitation Contribution (+/-): 0.4100 % / 1.3198 %
||T1||/||T2|| : 7.5372
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 | 57 | | 0.969477 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030690 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.027378 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.031097 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028096 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026305
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= 0.669468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451429 12.284006
2 0.669498 18.217979
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.493157219815402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6377 %
Double Excitation Contribution (+/-): 0.2686 % / 1.0937 %
||T1||/||T2|| : 8.5092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.923827 |
| 7 1 | 2 3 | 34 | | 0.351456 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024277 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031108 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039111 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0335 %
Double Excitation Contribution (+/-): 0.2946 % / 1.6719 %
||T1||/||T2|| : 7.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.969034 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033830 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.041513 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.041393 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033314 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028046
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451574 12.287965
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451575 12.287968
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 -108.711081141489728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6530 %
Double Excitation Contribution (+/-): 0.2659 % / 1.0811 %
||T1||/||T2|| : 8.5581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.923961 |
| 7 1 | 2 3 | 34 | | 0.351318 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024166 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.030934 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.038766 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023212
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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= 0.987066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6068971466 16.5145114329
2 0.6146632972 16.7258391396
3 0.9797319320 26.6598620245
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.555758520908711
@@ 8 2 -108.547992370349689
@@ 8 3 -108.182923735535653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1412 %
Double Excitation Contribution : 2.8588 %
||T1||/||T2|| : 5.8292
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 | 41 | | 0.650366 |
| 6 3 | 2 1 | 42 | | 0.245686 |
| 7 2 | 1 1 | 25 | | -0.650366 |
| 7 2 | 2 1 | 26 | | -0.245686 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007066 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007278 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009722 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006957 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006955 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008650 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008346 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012228 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007909 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009547 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014114 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009547 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007713 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010488 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007483 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008650 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008346 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012228 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014114 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009547 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007713 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007909 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009547 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010488 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007483 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009722 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006957 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006955 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007066 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007278 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007071 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016004 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012862 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016002 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012865 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007964 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007964 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010547 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.011030 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009598 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013152 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007417 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007325 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017676 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017677 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009146 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009147 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017170 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009841 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017168 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009839 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010645 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007070 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010641 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007067 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008757 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007011 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007071 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016002 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012865 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016004 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012862 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007964 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007964 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017676 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010547 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009146 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.011030 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009598 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013152 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007417 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007325 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017677 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009147 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017168 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009839 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010645 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007070 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017170 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009841 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010641 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007067 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008757 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007011 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008649 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008348 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017961 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010194 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009264 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009547 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007156 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.008036 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.013337 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.017017 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012228 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011338 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011732 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015846 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014500 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010490 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009353 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007481 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012356 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.025204 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016400 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009152 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009547 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010419 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008043 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008649 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008348 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.025204 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016400 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009152 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009547 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010419 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.013337 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.017017 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012228 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011338 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011732 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015846 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014500 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010490 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017961 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010194 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009264 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009547 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007156 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009353 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007481 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012356 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.008036 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.006763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7876 %
Double Excitation Contribution : 4.2124 %
||T1||/||T2|| : 4.7686
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 | 41 | | 0.652333 |
| 6 3 | 2 1 | 42 | | 0.227121 |
| 7 2 | 1 1 | 25 | | 0.652333 |
| 7 2 | 2 1 | 26 | | 0.227121 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064999 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5805 %
Double Excitation Contribution : 6.4195 %
||T1||/||T2|| : 3.8181
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 | 41 | | 0.233705 |
| 6 3 | 2 1 | 42 | | -0.636254 |
| 7 2 | 1 1 | 25 | | -0.233734 |
| 7 2 | 2 1 | 26 | | 0.636337 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062494 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.062486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193474
Printed all double excitations greater than 0.050673
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= 0.979732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606909 16.514832
2 0.614679 16.726280
3 0.979753 26.660431
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.182902835866486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1416 %
Double Excitation Contribution : 2.8584 %
||T1||/||T2|| : 5.8297
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 | 41 | | 0.650367 |
| 6 3 | 2 1 | 42 | | 0.245688 |
| 7 2 | 1 1 | 25 | | -0.650367 |
| 7 2 | 2 1 | 26 | | -0.245688 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007067 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007278 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009722 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006957 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006955 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008650 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008346 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012228 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007909 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009547 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014114 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009547 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007713 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010488 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007483 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008650 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008346 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012228 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014114 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009547 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007713 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007909 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009547 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010488 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007483 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009722 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006957 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006955 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007067 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007278 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007071 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016003 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012862 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016002 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012865 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007965 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007965 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010542 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.011025 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009597 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013151 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007416 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007325 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017676 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017676 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009147 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009147 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017170 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009841 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017168 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009840 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010645 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007070 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010641 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007068 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008757 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007012 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007071 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016002 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012865 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016003 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012862 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007965 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007965 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017676 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010542 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009147 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.011025 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009597 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013151 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007416 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007325 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017676 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009147 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017168 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009840 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010645 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007070 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017170 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009841 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010641 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007068 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008757 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007012 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008648 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008348 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017954 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010194 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009262 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009547 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007156 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.008032 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.013328 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.017012 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012228 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011337 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011730 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015838 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014497 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010490 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009352 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007481 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012352 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.025197 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016399 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009151 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009547 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010420 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008040 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008648 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008348 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.025197 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016399 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009151 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009547 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010420 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.013328 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.017012 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012228 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011337 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011730 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015838 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014497 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010490 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017954 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010194 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009262 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009547 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007156 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009352 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007481 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012352 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.008032 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197121
Printed all double excitations greater than 0.006763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7876 %
Double Excitation Contribution : 4.2124 %
||T1||/||T2|| : 4.7686
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 | 41 | | 0.652333 |
| 6 3 | 2 1 | 42 | | 0.227121 |
| 7 2 | 1 1 | 25 | | 0.652333 |
| 7 2 | 2 1 | 26 | | 0.227121 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064999 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5851 %
Double Excitation Contribution : 6.4149 %
||T1||/||T2|| : 3.8195
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 | 41 | | 0.233710 |
| 6 3 | 2 1 | 42 | | -0.636270 |
| 7 2 | 1 1 | 25 | | -0.233738 |
| 7 2 | 2 1 | 26 | | 0.636354 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062462 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.062454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193479
Printed all double excitations greater than 0.050655
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= 0.614679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607528 16.531685
2 0.615526 16.749317
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= 0.615526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607527 16.531657
2 0.615525 16.749276
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.547131084267917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1793 %
Double Excitation Contribution : 2.8207 %
||T1||/||T2|| : 5.8696
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 | 41 | | 0.650487 |
| 6 3 | 2 1 | 42 | | 0.245741 |
| 7 2 | 1 1 | 25 | | -0.650487 |
| 7 2 | 2 1 | 26 | | -0.245741 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007044 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007268 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009690 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006946 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006953 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008607 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008333 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012109 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007872 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009535 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014030 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009535 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007710 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010429 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007467 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008607 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008333 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012109 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014030 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009535 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007710 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007872 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009535 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010429 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007467 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009690 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006946 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006953 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007044 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007268 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007067 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015917 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012846 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015915 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012850 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007946 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007945 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010363 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.010814 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009510 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013076 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007348 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007314 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017507 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017507 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009093 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009093 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017062 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009803 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017060 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009801 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010626 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007061 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010622 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007058 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008703 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007007 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007067 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015915 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012850 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015917 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012846 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007945 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007946 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017507 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010363 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009093 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.010814 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009510 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013076 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007348 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007314 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017507 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009093 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017060 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009801 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010626 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007061 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017062 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009803 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010622 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007058 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008703 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007007 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008606 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008335 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017484 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010149 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009154 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009535 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007181 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007941 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.012970 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.016591 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012110 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011219 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011645 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015454 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014365 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010431 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009324 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007464 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012174 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.024671 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016307 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009058 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009535 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010435 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007940 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008606 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008335 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.024671 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016307 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009058 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009535 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010435 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.012970 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.016591 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012110 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011219 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011645 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015454 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014365 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010431 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017484 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010149 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009154 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009535 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007181 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009324 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007464 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012174 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007941 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197159
Printed all double excitations greater than 0.006718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8864 %
Double Excitation Contribution : 4.1136 %
||T1||/||T2|| : 4.8280
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 | 41 | | 0.652685 |
| 6 3 | 2 1 | 42 | | 0.227196 |
| 7 2 | 1 1 | 25 | | 0.652685 |
| 7 2 | 2 1 | 26 | | 0.227196 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.063249 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.063249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040564
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607537 16.531929
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.555118429974542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1793 %
Double Excitation Contribution : 2.8207 %
||T1||/||T2|| : 5.8696
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 | 41 | | 0.650487 |
| 6 3 | 2 1 | 42 | | 0.245741 |
| 7 2 | 1 1 | 25 | | -0.650487 |
| 7 2 | 2 1 | 26 | | -0.245741 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007044 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007268 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009690 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006946 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006953 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008607 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008333 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012109 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007872 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009535 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014030 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009535 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007710 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010429 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007467 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008607 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008333 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012109 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014030 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009535 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007710 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007872 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009535 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010429 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007467 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009690 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006946 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006953 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007044 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007268 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007067 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015917 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012846 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015915 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012850 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007946 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007945 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010363 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.010814 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009510 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013076 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007348 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007314 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017507 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017507 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009093 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009093 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017062 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009803 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017060 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009801 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010626 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007061 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010622 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007058 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008703 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007007 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007067 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015915 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012850 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015917 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012846 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007945 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007946 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017507 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010363 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009093 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.010814 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009510 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013076 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007348 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007314 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017507 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009093 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017060 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009801 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010626 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007061 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017062 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009803 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010622 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007058 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008703 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007007 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008606 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008335 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017484 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010149 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009154 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009535 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007181 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007941 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.012970 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.016591 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012110 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011219 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011645 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015454 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014365 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010431 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009324 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007464 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012174 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.024671 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016307 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009058 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009535 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010435 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007940 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008606 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008335 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.024671 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016307 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009058 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009535 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010435 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.012970 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.016591 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012110 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011219 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011645 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015454 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014365 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010431 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017484 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010149 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009154 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009535 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007181 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009324 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007464 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012174 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007941 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197159
Printed all double excitations greater than 0.006718
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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= 0.972038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5740883193 15.6217378269
2 0.6014143477 16.3653168837
3 0.9582032813 26.0740376398
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.588567348240190
@@ 8 2 -108.561241319871797
@@ 8 3 -108.204452386197261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2423 %
Double Excitation Contribution (+/-): 0.1520 % / 0.6057 %
||T1||/||T2|| : 11.4447
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 | 41 | | 0.644895 |
| 6 3 | 2 1 | 42 | | 0.273263 |
| 7 2 | 1 1 | 25 | | 0.644895 |
| 7 2 | 2 1 | 26 | | 0.273263 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004035 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004032 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003860 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004962 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003843 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007710 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004962 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006788 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003843 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003860 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003660 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004035 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004032 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003545 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008031 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006479 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004685 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004882 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004301 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.005069 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004285 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004924 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006418 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003630 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003583 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008516 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003640 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004571 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003843 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004964 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006053 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005113 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005669 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006799 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004828 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003595 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004620 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008182 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004728 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005226 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003579 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004012 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003545 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004685 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004882 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008031 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006479 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004301 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008516 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005069 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004571 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004285 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004924 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006418 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003630 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003583 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003640 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003843 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008182 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004728 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005226 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003579 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004964 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006053 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005113 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005669 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006799 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004828 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003595 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004620 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004012 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003716 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004449 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004173 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004167 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008434 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004907 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004391 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004858 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003703 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005823 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005737 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004930 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007905 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006079 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005453 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004726 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005396 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007096 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006786 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005333 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004545 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003725 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003993 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006128 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012768 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006598 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005149 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004284 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003958 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003716 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004449 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004173 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004167 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012768 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006598 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005149 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004284 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005823 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005737 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004930 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007905 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006079 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005453 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004726 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005396 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007096 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006786 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005333 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007710 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008434 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004907 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006788 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004391 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004858 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004545 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003725 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003993 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006128 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003703 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003660 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.003482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7212 %
Double Excitation Contribution (+/-): 0.1890 % / 1.0898 %
||T1||/||T2|| : 8.7864
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 | 41 | | -0.654490 |
| 6 3 | 2 1 | 42 | | -0.250482 |
| 7 2 | 1 1 | 25 | | 0.654490 |
| 7 2 | 2 1 | 26 | | 0.250482 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033430 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.7280 %
Double Excitation Contribution (+/-): 0.7666 % / 46.5053 %
||T1||/||T2|| : 1.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.505865 |
| 6 3 | 1 1 | 41 | | -0.155332 |
| 6 3 | 2 1 | 42 | | 0.324154 |
| 7 2 | 1 1 | 25 | | -0.155346 |
| 7 2 | 2 1 | 26 | | 0.324189 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.412036 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.145962 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.175439 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.412037 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.145964 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.175440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.145228
Printed all double excitations greater than 0.137509
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= 0.958203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574098 15.621997
2 0.601449 16.366264
3 0.958476 26.081452
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= 0.958476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574098 15.621993
2 0.601449 16.366255
3 0.958473 26.081377
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.204182653375881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2424 %
Double Excitation Contribution (+/-): 0.1520 % / 0.6056 %
||T1||/||T2|| : 11.4453
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 | 41 | | 0.644897 |
| 6 3 | 2 1 | 42 | | 0.273257 |
| 7 2 | 1 1 | 25 | | 0.644897 |
| 7 2 | 2 1 | 26 | | 0.273257 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004035 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004032 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003861 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004962 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003843 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007709 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004962 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006788 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003843 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003861 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003660 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004035 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004032 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003545 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008030 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006479 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004685 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004882 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004301 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.005067 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004285 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004921 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006418 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003630 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003583 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008515 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003639 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004570 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003843 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004963 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006053 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005112 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005668 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006799 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004828 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003595 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004620 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008182 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004728 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005226 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003579 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004011 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003545 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004685 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004882 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008030 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006479 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004301 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008515 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005067 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004570 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004285 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004921 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006418 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003630 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003583 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003639 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003843 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008182 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004728 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005226 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003579 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004963 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006053 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005112 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005668 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006799 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004828 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003595 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004620 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004011 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003716 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004449 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004173 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004167 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008431 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004907 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004390 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004858 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003702 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005822 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005735 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004930 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007903 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006079 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005453 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004726 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005396 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007096 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006786 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005332 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004545 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003725 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003992 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006127 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012766 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006598 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005149 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004284 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003956 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003716 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004449 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004173 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004167 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012766 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006598 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005149 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004284 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005822 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005735 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004930 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007903 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006079 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005453 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004726 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005396 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007096 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006786 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005332 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007709 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008431 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004907 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006788 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004390 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004858 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004545 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003725 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003992 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006127 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003702 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003660 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.003482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7223 %
Double Excitation Contribution (+/-): 0.1889 % / 1.0889 %
||T1||/||T2|| : 8.7900
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 | 41 | | -0.654498 |
| 6 3 | 2 1 | 42 | | -0.250473 |
| 7 2 | 1 1 | 25 | | 0.654498 |
| 7 2 | 2 1 | 26 | | 0.250473 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033402 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8577 %
Double Excitation Contribution (+/-): 0.7555 % / 45.3868 %
||T1||/||T2|| : 1.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.503530 |
| 6 3 | 1 1 | 41 | | -0.158924 |
| 6 3 | 2 1 | 42 | | 0.332822 |
| 7 2 | 1 1 | 25 | | -0.158912 |
| 7 2 | 2 1 | 26 | | 0.332791 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.406789 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.143755 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.173716 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.406790 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.143754 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.173716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.146776
Printed all double excitations greater than 0.135856
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= 0.601449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574561 15.634613
2 0.602289 16.389127
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= 0.602289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574561 15.634600
2 0.602289 16.389105
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.560367109367021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2536 %
Double Excitation Contribution (+/-): 0.1491 % / 0.5973 %
||T1||/||T2|| : 11.5315
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 | 41 | | 0.644902 |
| 6 3 | 2 1 | 42 | | 0.273298 |
| 7 2 | 1 1 | 25 | | 0.644902 |
| 7 2 | 2 1 | 26 | | 0.273298 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003474 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004022 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004020 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003848 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004933 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003829 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007514 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004933 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006732 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003829 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003848 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003642 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004022 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004020 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003474 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003542 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007982 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006469 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004655 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004875 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004286 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004985 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004197 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004881 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006380 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003603 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003577 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008426 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003592 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004537 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003804 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004818 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005964 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005061 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005612 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006747 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004802 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003573 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004602 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008122 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004703 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005214 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003572 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003987 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003542 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004655 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004875 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007982 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006469 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004286 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008426 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004985 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004537 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004197 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004881 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006380 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003603 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003577 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003592 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003804 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008122 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004703 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005214 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003572 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004818 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005964 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005061 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005612 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006747 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004802 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003573 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004602 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003987 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003693 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004424 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004155 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004160 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008223 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004879 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004347 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004850 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003475 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003663 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005641 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005596 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004778 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007719 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006013 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005399 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004689 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005361 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.006936 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006730 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005296 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004532 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003716 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003921 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006036 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012515 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006560 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005105 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004291 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003902 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003693 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004424 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004155 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004160 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012515 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006560 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005105 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004291 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005641 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005596 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004778 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007719 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006013 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005399 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004689 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005361 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.006936 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006730 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005296 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007514 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008223 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004879 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006732 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004347 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004850 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003475 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004532 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003716 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003921 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006036 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003663 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003642 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.003456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7526 %
Double Excitation Contribution (+/-): 0.1854 % / 1.0621 %
||T1||/||T2|| : 8.8975
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 | 41 | | -0.654599 |
| 6 3 | 2 1 | 42 | | -0.250502 |
| 7 2 | 1 1 | 25 | | 0.654599 |
| 7 2 | 2 1 | 26 | | 0.250502 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032494 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022338
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574593 15.635478
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.588062408468048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2542 %
Double Excitation Contribution (+/-): 0.1489 % / 0.5968 %
||T1||/||T2|| : 11.5363
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 | 41 | | 0.644906 |
| 6 3 | 2 1 | 42 | | 0.273294 |
| 7 2 | 1 1 | 25 | | 0.644906 |
| 7 2 | 2 1 | 26 | | 0.273294 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003474 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004022 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004020 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003846 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004930 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003829 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007504 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004930 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006727 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003829 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003846 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003641 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004022 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004020 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003474 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003542 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007979 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006468 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004653 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004874 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004286 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004982 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004194 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004879 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006378 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003602 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003577 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008423 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003591 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004537 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003802 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004813 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005962 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005060 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005608 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006745 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004802 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003571 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004602 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008120 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004703 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005214 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003572 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003986 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003542 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004653 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004874 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007979 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006468 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004286 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008423 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004982 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004537 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004194 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004879 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006378 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003602 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003577 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003591 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003802 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008120 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004703 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005214 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003572 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004813 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005962 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005060 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005608 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006745 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004802 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003571 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004602 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003986 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003691 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004423 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004152 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004159 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008212 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004877 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004343 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004850 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003476 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003655 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005634 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005588 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004773 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007712 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006012 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005397 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004686 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005358 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.006929 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006727 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005295 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004531 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003716 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003916 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006030 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012504 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006557 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005102 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004292 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003897 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003691 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004423 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004152 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004159 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012504 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006557 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005102 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004292 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005634 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005588 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004773 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007712 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006012 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005397 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004686 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005358 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.006929 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006727 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005295 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007504 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008212 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004877 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006727 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004343 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004850 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003476 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004531 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003716 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003916 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006030 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003655 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003641 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.003454
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7076717503
Total MP2 energy: -109.1392796978
Total CC2 energy: -109.1418286569
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6256607 | 17.02509 | 137316.649 | 95.49 |
| ^1Ag | 2 | 0.6700531 | 18.23307 | 147059.666 | 96.10 |
| ^1Ag | 3 | 0.7189089 | 19.56251 | 157782.263 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5724086 | 15.57603 | 125629.157 | 98.99 |
| ^3Ag | 2 | 0.6448485 | 17.54722 | 141527.875 | 98.58 |
| ^3Ag | 3 | 0.7110505 | 19.34867 | 156057.536 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5849404 | 15.91704 | 128379.588 | 95.68 |
| ^1B3u | 2 | 0.6374335 | 17.34545 | 139900.488 | 95.71 |
| ^1B3u | 3 | 0.7459112 | 20.29728 | 163708.581 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4930075 | 13.41542 | 108202.631 | 99.04 |
| ^3B3u | 2 | 0.6265625 | 17.04963 | 137514.574 | 98.66 |
| ^3B3u | 3 | 0.7361698 | 20.03220 | 161570.601 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5849404 | 15.91704 | 128379.588 | 95.68 |
| ^1B2u | 2 | 0.6374335 | 17.34545 | 139900.488 | 95.71 |
| ^1B2u | 3 | 0.7459112 | 20.29728 | 163708.581 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4930075 | 13.41542 | 108202.631 | 99.04 |
| ^3B2u | 2 | 0.6265625 | 17.04963 | 137514.574 | 98.66 |
| ^3B2u | 3 | 0.7361698 | 20.03220 | 161570.601 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7770628 | 21.14495 | 170545.574 | 96.98 |
| ^1B1g | 2 | 0.7815664 | 21.26750 | 171533.995 | 97.07 |
| ^1B1g | 3 | 0.9961368 | 27.10626 | 218626.756 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7689188 | 20.92334 | 168758.163 | 99.08 |
| ^3B1g | 2 | 0.7824897 | 21.29263 | 171736.631 | 99.00 |
| ^3B1g | 3 | 0.9831977 | 26.75417 | 215786.942 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6136020 | 16.69696 | 134670.062 | 95.96 |
| ^1B1u | 2 | 0.6274761 | 17.07449 | 137715.085 | 97.72 |
| ^1B1u | 3 | 0.6462912 | 17.58648 | 141844.519 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5419155 | 14.74627 | 118936.705 | 99.47 |
| ^3B1u | 2 | 0.5819408 | 15.83541 | 127721.241 | 99.45 |
| ^3B1u | 3 | 0.5892999 | 16.03567 | 129336.385 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5069232 | 13.79408 | 111256.776 | 96.09 |
| ^1B2g | 2 | 0.6773813 | 18.43248 | 148668.009 | 95.71 |
| ^1B2g | 3 | 0.7785080 | 21.18428 | 170862.748 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4548413 | 12.37686 | 99826.119 | 99.05 |
| ^3B2g | 2 | 0.6720792 | 18.28821 | 147504.332 | 98.69 |
| ^3B2g | 3 | 0.7721150 | 21.01032 | 169459.662 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5069232 | 13.79408 | 111256.776 | 96.09 |
| ^1B3g | 2 | 0.6773813 | 18.43248 | 148668.009 | 95.71 |
| ^1B3g | 3 | 0.7785080 | 21.18428 | 170862.748 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4548413 | 12.37686 | 99826.119 | 99.05 |
| ^3B3g | 2 | 0.6720792 | 18.28821 | 147504.332 | 98.69 |
| ^3B3g | 3 | 0.7721150 | 21.01032 | 169459.662 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6154459 | 16.74714 | 135074.765 | 98.02 |
| ^1Au | 2 | 0.6274755 | 17.07448 | 137714.949 | 97.72 |
| ^1Au | 3 | 0.9917190 | 26.98605 | 217657.153 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5819416 | 15.83544 | 127721.425 | 99.45 |
| ^3Au | 2 | 0.6154709 | 16.74781 | 135080.237 | 99.28 |
| ^3Au | 3 | 0.9773644 | 26.59544 | 214506.693 | 98.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5161679602
2 ^1Ag -108.4717755124
3 ^1Ag -108.4229197613
1 ^3Ag -108.5694200927
2 ^3Ag -108.4969802045
3 ^3Ag -108.4307781998
1 ^1B3u -108.5568882094
2 ^1B3u -108.5043951255
3 ^1B3u -108.3959174694
1 ^3B3u -108.6488211880
2 ^3B3u -108.5152661520
3 ^3B3u -108.4056588241
1 ^1B2u -108.5568882094
2 ^1B2u -108.5043951255
3 ^1B2u -108.3959174694
1 ^3B2u -108.6488211880
2 ^3B2u -108.5152661520
3 ^3B2u -108.4056588241
1 ^1B1g -108.3647658379
2 ^1B1g -108.3602622619
3 ^1B1g -108.1456918535
1 ^3B1g -108.3729098810
2 ^3B1g -108.3593389824
3 ^3B1g -108.1586309983
1 ^1B1u -108.5282266995
2 ^1B1u -108.5143525533
3 ^1B1u -108.4955374696
1 ^3B1u -108.5999131495
2 ^3B1u -108.5598878589
3 ^3B1u -108.5525287208
1 ^1B2g -108.6349054830
2 ^1B2g -108.4644473621
3 ^1B2g -108.3633206873
1 ^3B2g -108.6869873855
2 ^3B2g -108.4697494610
3 ^3B2g -108.3697136188
1 ^1B3g -108.6349054830
2 ^1B3g -108.4644473621
3 ^1B3g -108.3633206873
1 ^3B3g -108.6869873855
2 ^3B3g -108.4697494610
3 ^3B3g -108.3697136188
1 ^1Au -108.5263827383
2 ^1Au -108.5143531756
3 ^1Au -108.1501096899
1 ^3Au -108.5598870223
2 ^3Au -108.5263578033
3 ^3Au -108.1644642400
Total SCF energy: -108.7076717503
Total RSTAR energy: -109.1418286569
Total CCSD energy: -109.1486910395
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6290115 | 17.11627 | 138052.069 | 94.91 |
| ^1Ag | 2 | 0.6694665 | 18.21711 | 146930.902 | 95.06 |
| ^1Ag | 3 | 0.7259849 | 19.75505 | 159335.261 | 94.42 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5717591 | 15.55836 | 125486.607 | 98.88 |
| ^3Ag | 2 | 0.6467033 | 17.59769 | 141934.975 | 98.50 |
| ^3Ag | 3 | 0.7194963 | 19.57849 | 157911.176 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5801235 | 15.78596 | 127322.401 | 93.67 |
| ^1B3u | 2 | 0.6387922 | 17.38242 | 140198.672 | 95.04 |
| ^1B3u | 3 | 0.7417882 | 20.18508 | 162803.692 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4901163 | 13.33674 | 107568.091 | 98.80 |
| ^3B3u | 2 | 0.6269157 | 17.05924 | 137592.098 | 98.55 |
| ^3B3u | 3 | 0.7312726 | 19.89894 | 160495.775 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5801235 | 15.78596 | 127322.401 | 93.67 |
| ^1B2u | 2 | 0.6387922 | 17.38242 | 140198.672 | 95.04 |
| ^1B2u | 3 | 0.7417882 | 20.18508 | 162803.692 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4901163 | 13.33674 | 107568.091 | 98.80 |
| ^3B2u | 2 | 0.6269157 | 17.05924 | 137592.098 | 98.55 |
| ^3B2u | 3 | 0.7312726 | 19.89894 | 160495.775 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7715079 | 20.99380 | 169326.401 | 96.23 |
| ^1B1g | 2 | 0.7756415 | 21.10628 | 170233.622 | 96.27 |
| ^1B1g | 3 | 0.9847813 | 26.79726 | 216134.516 | 88.07 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7631755 | 20.76706 | 167497.658 | 98.89 |
| ^3B1g | 2 | 0.7765506 | 21.13102 | 170433.151 | 98.81 |
| ^3B1g | 3 | 0.9791648 | 26.64443 | 214901.841 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6140014 | 16.70783 | 134757.731 | 95.23 |
| ^1B1u | 2 | 0.6195404 | 16.85855 | 135973.400 | 96.59 |
| ^1B1u | 3 | 0.6500877 | 17.68979 | 142677.756 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5344761 | 14.54383 | 117303.944 | 99.39 |
| ^3B1u | 2 | 0.5760184 | 15.67426 | 126421.430 | 99.35 |
| ^3B1u | 3 | 0.5878355 | 15.99582 | 129014.972 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5051669 | 13.74629 | 110871.323 | 94.90 |
| ^1B2g | 2 | 0.6775262 | 18.43642 | 148699.801 | 94.68 |
| ^1B2g | 3 | 0.7764023 | 21.12698 | 170400.609 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4531387 | 12.33053 | 99452.443 | 98.90 |
| ^3B2g | 2 | 0.6705428 | 18.24640 | 147167.141 | 98.47 |
| ^3B2g | 3 | 0.7700237 | 20.95341 | 169000.675 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5051669 | 13.74629 | 110871.323 | 94.90 |
| ^1B3g | 2 | 0.6775262 | 18.43642 | 148699.801 | 94.68 |
| ^1B3g | 3 | 0.7764023 | 21.12698 | 170400.609 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4531387 | 12.33053 | 99452.443 | 98.90 |
| ^3B3g | 2 | 0.6705428 | 18.24640 | 147167.141 | 98.47 |
| ^3B3g | 3 | 0.7700237 | 20.95341 | 169000.675 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6104384 | 16.61087 | 133975.734 | 97.51 |
| ^1Au | 2 | 0.6195404 | 16.85855 | 135973.400 | 96.59 |
| ^1Au | 3 | 0.9870656 | 26.85942 | 216635.856 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5760189 | 15.67427 | 126421.528 | 99.35 |
| ^3Au | 2 | 0.6064447 | 16.50220 | 133099.217 | 98.98 |
| ^3Au | 3 | 0.9720378 | 26.45049 | 213337.627 | 98.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5196795229
2 ^1Ag -108.4792245845
3 ^1Ag -108.4227061652
1 ^3Ag -108.5769319846
2 ^3Ag -108.5019877046
3 ^3Ag -108.4291947744
1 ^1B3u -108.5685674911
2 ^1B3u -108.5098988814
3 ^1B3u -108.4069028295
1 ^3B3u -108.6585747502
2 ^3B3u -108.5217753070
3 ^3B3u -108.4174184772
1 ^1B2u -108.5685674911
2 ^1B2u -108.5098988814
3 ^1B2u -108.4069028295
1 ^3B2u -108.6585747502
2 ^3B2u -108.5217753070
3 ^3B2u -108.4174184772
1 ^1B1g -108.3771831833
2 ^1B1g -108.3730495776
3 ^1B1g -108.1639097179
1 ^3B1g -108.3855155466
2 ^3B1g -108.3721404584
3 ^3B1g -108.1695261944
1 ^1B1u -108.5346896345
2 ^1B1u -108.5291506394
3 ^1B1u -108.4986033426
1 ^3B1u -108.6142149404
2 ^3B1u -108.5726726163
3 ^3B1u -108.5608555687
1 ^1B2g -108.6435241153
2 ^1B2g -108.4711648867
3 ^1B2g -108.3722887299
1 ^3B2g -108.6955523615
2 ^3B2g -108.4781482003
3 ^3B2g -108.3786672985
1 ^1B3g -108.6435241153
2 ^1B3g -108.4711648867
3 ^1B3g -108.3722887299
1 ^3B3g -108.6955523615
2 ^3B3g -108.4781482003
3 ^3B3g -108.3786672985
1 ^1Au -108.5382526727
2 ^1Au -108.5291506394
3 ^1Au -108.1616254431
1 ^3Au -108.5726721696
2 ^3Au -108.5422463786
3 ^3Au -108.1766532798
Total SCF energy: -108.7076717503
Total RSTAR energy: -109.1486910395
Total CC3 energy: -109.1626556675
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6250556 | 17.00863 | 137183.836 | 93.40 |
| ^1Ag | 2 | 0.6670268 | 18.15072 | 146395.466 | 93.80 |
| ^1Ag | 3 | 0.7223565 | 19.65632 | 158538.922 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5691214 | 15.48658 | 124907.706 | 98.59 |
| ^3Ag | 2 | 0.6446807 | 17.54265 | 141491.049 | 98.05 |
| ^3Ag | 3 | 0.7161438 | 19.48726 | 157175.387 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5778786 | 15.72488 | 126829.701 | 91.80 |
| ^1B3u | 2 | 0.6357968 | 17.30091 | 139541.276 | 93.65 |
| ^1B3u | 3 | 0.7352329 | 20.00671 | 161364.977 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4897401 | 13.32651 | 107485.527 | 98.51 |
| ^3B3u | 2 | 0.6246453 | 16.99746 | 137093.802 | 98.14 |
| ^3B3u | 3 | 0.7255544 | 19.74334 | 159240.793 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5778786 | 15.72488 | 126829.701 | 91.80 |
| ^1B2u | 2 | 0.6357968 | 17.30091 | 139541.276 | 93.65 |
| ^1B2u | 3 | 0.7352329 | 20.00671 | 161364.977 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4897401 | 13.32651 | 107485.527 | 98.51 |
| ^3B2u | 2 | 0.6246453 | 16.99746 | 137093.802 | 98.14 |
| ^3B2u | 3 | 0.7255544 | 19.74334 | 159240.793 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7656087 | 20.83327 | 168031.689 | 95.25 |
| ^1B1g | 2 | 0.7696388 | 20.94294 | 168916.188 | 95.23 |
| ^1B1g | 3 | 0.9476212 | 25.78609 | 207978.821 | 25.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7577675 | 20.61990 | 166310.751 | 98.57 |
| ^3B1g | 2 | 0.7707188 | 20.97233 | 169153.227 | 98.45 |
| ^3B1g | 3 | 0.9393806 | 25.56185 | 206170.202 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6107170 | 16.61845 | 134036.882 | 94.12 |
| ^1B1u | 2 | 0.6155243 | 16.74927 | 135091.968 | 95.89 |
| ^1B1u | 3 | 0.6468747 | 17.60236 | 141972.583 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5340205 | 14.53144 | 117203.947 | 99.29 |
| ^3B1u | 2 | 0.5745843 | 15.63523 | 126106.680 | 99.25 |
| ^3B1u | 3 | 0.5852276 | 15.92485 | 128442.609 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5032252 | 13.69346 | 110445.171 | 93.67 |
| ^1B2g | 2 | 0.6760966 | 18.39753 | 148386.060 | 93.15 |
| ^1B2g | 3 | 0.7694580 | 20.93802 | 168876.502 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4515745 | 12.28797 | 99109.152 | 98.65 |
| ^3B2g | 2 | 0.6694984 | 18.21798 | 146937.924 | 98.03 |
| ^3B2g | 3 | 0.7636987 | 20.78130 | 167612.489 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5032252 | 13.69346 | 110445.171 | 93.67 |
| ^1B3g | 2 | 0.6760966 | 18.39753 | 148386.060 | 93.15 |
| ^1B3g | 3 | 0.7694580 | 20.93802 | 168876.502 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4515745 | 12.28797 | 99109.152 | 98.65 |
| ^3B3g | 2 | 0.6694984 | 18.21798 | 146937.924 | 98.03 |
| ^3B3g | 3 | 0.7636987 | 20.78130 | 167612.489 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6075372 | 16.53193 | 133339.010 | 97.18 |
| ^1Au | 2 | 0.6155246 | 16.74928 | 135092.030 | 95.89 |
| ^1Au | 3 | 0.9797528 | 26.66043 | 215030.890 | 93.59 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5745933 | 15.63548 | 126108.643 | 99.25 |
| ^3Au | 2 | 0.6022886 | 16.38911 | 132187.058 | 98.75 |
| ^3Au | 3 | 0.9584730 | 26.08138 | 210360.510 | 53.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5376001157
2 ^1Ag -108.4956288367
3 ^1Ag -108.4402991824
1 ^3Ag -108.5935342790
2 ^3Ag -108.5179750082
3 ^3Ag -108.4465119056
1 ^1B3u -108.5847770243
2 ^1B3u -108.5268588267
3 ^1B3u -108.4274227269
1 ^3B3u -108.6729155680
2 ^3B3u -108.5380103371
3 ^3B3u -108.4371012201
1 ^1B2u -108.5847770243
2 ^1B2u -108.5268588267
3 ^1B2u -108.4274227269
1 ^3B2u -108.6729155680
2 ^3B2u -108.5380103371
3 ^3B2u -108.4371012201
1 ^1B1g -108.3970469514
2 ^1B1g -108.3930168796
3 ^1B1g -108.2150344254
1 ^3B1g -108.4048881246
2 ^3B1g -108.3919368488
3 ^3B1g -108.2232751014
1 ^1B1u -108.5519386928
2 ^1B1u -108.5471313664
3 ^1B1u -108.5157809745
1 ^3B1u -108.6286351881
2 ^3B1u -108.5880713488
3 ^3B1u -108.5774280767
1 ^1B2g -108.6594304356
2 ^1B2g -108.4865590265
3 ^1B2g -108.3931977027
1 ^3B2g -108.7110811415
2 ^3B2g -108.4931572198
3 ^3B2g -108.3989569689
1 ^1B3g -108.6594304356
2 ^1B3g -108.4865590265
3 ^1B3g -108.3931977027
1 ^3B3g -108.7110811415
2 ^3B3g -108.4931572198
3 ^3B3g -108.3989569689
1 ^1Au -108.5551184300
2 ^1Au -108.5471310843
3 ^1Au -108.1829028359
1 ^3Au -108.5880624085
2 ^3Au -108.5603671094
3 ^3Au -108.2041826534
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 70785.175 17887.528
Date and time (Linux) : Fri Jan 24 12:42:46 2020
Host name : nazare116
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 19 hours 39 minutes 50 seconds
Total wall time used in DALTON: 4 hours 58 minutes 9 seconds
Date and time (Linux) : Fri Jan 24 12:42:46 2020
Host name : nazare116
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