loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-21.out

18952 lines
891 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 07:45:26 2020
Host name : nazare121
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 1.05000000 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 1.0500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
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: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.646379 0.000000 1.000000 0.000000
IC 8.646379 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58449.79 MHz ( 1.949675 cm-1)
@ Nuclear repulsion energy : 23.333333333333 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 3.72 seconds
Total CPU time used in HERMIT: 4.09 seconds
Total wall time used in HERMIT: 1.07 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
-15.700898 -1.359121 -0.479771
Huckel EHT eigenvalues for symmetry : 2
-0.646007
Huckel EHT eigenvalues for symmetry : 3
-0.646007
Huckel EHT eigenvalues for symmetry : 5
-15.693417 -0.815719 -0.228674
Huckel EHT eigenvalues for symmetry : 6
-0.371393
Huckel EHT eigenvalues for symmetry : 7
-0.371393
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 07:45:27 2020
Host name : nazare121
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.25 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -108.656259423 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009861
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.973251757 6.06D-01 -3.17D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.997251
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.987011479 1.15D-01 -1.38D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003256
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.988062091 2.53D-02 -1.05D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002635
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.988123359 3.85D-03 -6.13D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002848
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.988125086 3.89D-04 -1.73D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002832
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.988125100 3.38D-05 -1.35D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002836
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.988125100 5.32D-06 -1.10D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002836
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.988125100 8.06D-07 -3.67D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.988125099784 8.06D-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 -15.68770181 -1.46083997 -0.63277613 0.28173298 0.39480920
0.76519685 1.09280442 1.24908219 1.66826573 2.51668806
2.73208105 2.98228865 3.04828106 3.40297867 4.66202181
6.61130485 6.95261058 7.01058122 7.34619648 8.27472274
8.77626023 8.98652781 8.99777297
2 B3u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280
2.66582582 3.15187459 3.60504525 6.65470717 7.27986780
8.69421456 8.71450074 8.99827778 10.48988437 11.17416909
25.90833318
3 B2u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280
2.66582582 3.15187459 3.60504525 6.65470717 7.27986780
8.69421456 8.71450074 8.99827778 10.48988437 11.17416909
25.90833318
4 B1g 0.76519685 2.51668806 2.98228865 6.95261058 7.01058122
8.77626023 8.98652781 10.47708236
5 B1u -15.68442830 -0.78327393 0.28265701 0.57619575 0.86949400
1.12955116 1.25898165 1.58784367 2.64082594 3.10545686
3.24847546 3.46722549 3.68146340 4.64278399 6.05298490
6.88050009 7.33171542 8.66071511 8.86123195 9.03704679
9.33786774 10.25320463
6 B2g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623
2.96764404 3.40559375 4.90910785 7.69714619 8.15270029
8.79153530 8.90255703 9.85633124 12.32400072 18.01522682
26.63325164
7 B3g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623
2.96764404 3.40559375 4.90910785 7.69714619 8.15270029
8.79153530 8.90255703 9.85633124 12.32400072 18.01522682
26.63325164
8 Au 1.12955116 3.10545686 3.68146340 7.33171542 8.66071511
9.33786774 10.25320463 11.84411687
E(LUMO) : 0.14566912 au (symmetry 7)
- E(HOMO) : -0.60799399 au (symmetry 2)
------------------------------------------
gap : 0.75366310 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.610 0.339
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.988125099784
@ Nuclear repulsion: 23.333333333333
@ Electronic energy: -132.321458433118
@ Final gradient norm: 0.000000806119
Date and time (Linux) : Fri Jan 24 07:45:28 2020
Host name : nazare121
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 0.7090 -0.0109 0.0021 -0.0879 -0.0022 0.0000 0.1659
2 N :s 0.0087 0.6492 0.2345 -0.0886 0.0158 0.0000 1.0246
3 N :s 0.0005 0.0088 -0.0283 0.8111 0.2545 -0.0000 -1.9696
4 N :s -0.0051 -0.0857 0.0549 0.1867 0.1527 0.0000 1.1141
5 N :s -0.0035 -0.1244 0.2047 -3.1708 -0.3314 0.0000 3.4271
6 N :pz -0.0090 -0.3430 0.7017 0.1549 -0.1740 0.0000 -0.0718
7 N :pz 0.0047 0.0036 -0.0050 -0.1784 0.5780 0.0000 -0.3390
8 N :pz 0.0044 0.0974 -0.0877 0.7938 -2.7914 -0.0000 2.0132
9 N :pz 0.0022 0.0713 -0.0686 -0.1062 1.8718 0.0000 -1.2525
10 N :dxx -0.0006 -0.0004 0.0016 0.0308 0.0051 0.0787 -0.0721
11 N :dyy -0.0006 -0.0004 0.0016 0.0308 0.0051 -0.0787 -0.0721
12 N :dzz -0.0009 0.0044 -0.0021 0.0227 -0.0061 -0.0000 0.0025
13 N :dxx 0.0004 -0.0072 0.0032 0.0450 -0.0118 -0.3467 -0.0709
14 N :dyy 0.0004 -0.0072 0.0032 0.0450 -0.0118 0.3467 -0.0709
15 N :dzz 0.0029 0.0180 -0.0220 0.1087 0.1106 0.0000 -0.4357
16 N :dxx 0.0002 -0.0004 -0.0109 0.5897 0.1767 0.3288 -1.3018
17 N :dyy 0.0002 -0.0004 -0.0109 0.5897 0.1767 -0.3288 -1.3018
18 N :dzz 0.0003 0.0088 -0.0174 0.5875 -0.0247 -0.0000 -0.5156
19 N :fxxz -0.0002 -0.0003 0.0000 -0.0068 0.0163 -0.0021 -0.0053
20 N :fyyz -0.0002 -0.0003 0.0000 -0.0068 0.0163 0.0021 -0.0053
21 N :fzzz -0.0002 -0.0021 0.0014 -0.0063 0.0138 -0.0000 -0.0019
22 N :fxxz -0.0000 -0.0027 0.0018 -0.0842 0.2834 0.0015 -0.1608
23 N :fyyz -0.0000 -0.0027 0.0018 -0.0842 0.2834 -0.0015 -0.1608
24 N :fzzz -0.0003 -0.0058 0.0038 -0.0835 0.3263 0.0000 -0.2746
25 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 0.0330 -0.0254
26 N :g500 -0.0002 0.0008 -0.0004 0.0195 0.0063 -0.0000 -0.0509
27 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 0.0337 -0.0287
28 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 -0.0330 -0.0254
29 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 -0.0337 -0.0287
30 N :g500 -0.0003 -0.0001 0.0005 0.0037 -0.0062 -0.0000 0.0139
Orbital 8 9 10 11 12 13
1 N :s -0.1534 -0.0711 -0.0000 0.1959 0.0000 -0.3502
2 N :s -0.8971 -0.3262 -0.0000 0.4745 0.0000 -0.8139
3 N :s 0.8883 0.2357 0.0000 -4.3286 -0.0000 3.4758
4 N :s -1.9694 -3.1994 -0.0000 5.2122 0.0000 -6.4511
5 N :s -1.4645 0.7003 -0.0000 2.5415 0.0000 -1.8473
6 N :pz -0.5139 0.3616 -0.0000 0.0205 0.0000 0.3120
7 N :pz -0.9338 2.9385 0.0000 -0.4028 0.0000 -0.4656
8 N :pz 4.6639 -11.4696 0.0000 3.2083 -0.0000 2.8611
9 N :pz -1.2955 -0.1662 -0.0000 -1.1313 -0.0000 -0.7351
10 N :dxx 0.0277 -0.0131 -0.1096 -0.1164 0.1582 0.1168
11 N :dyy 0.0277 -0.0131 0.1096 -0.1164 -0.1582 0.1168
12 N :dzz 0.0863 0.1430 0.0000 0.0355 -0.0000 0.1994
13 N :dxx 0.1286 0.2180 0.7186 -0.0078 -1.0949 0.4328
14 N :dyy 0.1286 0.2180 -0.7186 -0.0078 1.0949 0.4328
15 N :dzz -0.1822 -0.8345 -0.0000 -1.5123 -0.0000 -0.3857
16 N :dxx 0.3571 -0.3885 -0.1997 -1.3501 0.2101 0.7904
17 N :dyy 0.3571 -0.3885 0.1997 -1.3501 -0.2101 0.7904
18 N :dzz 1.3471 1.6715 0.0000 -0.1589 -0.0000 1.6148
19 N :fxxz -0.0284 0.0610 0.0239 -0.0152 0.0236 -0.0304
20 N :fyyz -0.0284 0.0610 -0.0239 -0.0152 -0.0236 -0.0304
21 N :fzzz -0.0172 0.0967 0.0000 0.0179 0.0000 -0.0056
22 N :fxxz -0.4492 1.3556 -0.2538 -0.2957 -0.2006 -0.3514
23 N :fyyz -0.4492 1.3556 0.2538 -0.2957 0.2006 -0.3514
24 N :fzzz -0.5844 1.2159 -0.0000 -0.6647 0.0000 -0.6003
25 N :g500 0.0064 -0.0131 -0.0525 -0.0534 0.0758 0.0299
26 N :g500 0.0127 -0.0262 0.0000 -0.1067 -0.0000 0.0599
27 N :g500 0.0296 0.0516 -0.0584 -0.0370 0.0667 0.1011
28 N :g500 0.0064 -0.0131 0.0525 -0.0534 -0.0758 0.0299
29 N :g500 0.0296 0.0516 0.0584 -0.0370 -0.0667 0.1011
30 N :g500 0.0372 0.0864 0.0000 0.0675 -0.0000 0.0939
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077
2 N :px -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482
3 N :px -0.0218 -3.3106 2.0431 -9.0861 0.0000 -1.0337 -9.0708
4 N :px -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996
5 N :dxz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040
6 N :dxz -0.0233 -0.0329 -0.6884 -0.2308 -0.0000 2.0971 0.1269
7 N :dxz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144
8 N :fxxx 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754
9 N :fxyy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754
10 N :fxzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832
11 N :fxxx -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414
12 N :fxyy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414
13 N :fxzz 0.0052 0.3561 -0.2087 1.0421 -0.0000 0.0252 1.2213
14 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024
15 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024
16 N :g500 -0.0010 0.0050 0.0681 0.0180 0.0000 -0.1530 -0.0048
Orbital 8 9 10 11
1 N :px 0.1641 0.0000 -1.0885 -3.9360
2 N :px 0.4431 -0.0000 0.4116 0.4679
3 N :px -0.7814 -0.0000 0.4279 5.3033
4 N :px -0.0585 0.0000 0.2709 0.7737
5 N :dxz 0.1391 -0.0000 -0.9884 0.6495
6 N :dxz -1.0750 0.0000 4.0156 -2.4589
7 N :dxz 0.5978 -0.0000 -0.4544 0.2319
8 N :fxxx -0.0082 0.0088 -0.0339 0.1540
9 N :fxyy -0.0082 -0.0265 -0.0339 0.1540
10 N :fxzz 0.0724 0.0000 0.2119 0.0603
11 N :fxxx 0.2749 -0.0210 0.0074 -0.5277
12 N :fxyy 0.2749 0.0630 0.0074 -0.5277
13 N :fxzz -0.5029 0.0000 -0.0458 -0.5093
14 N :g500 0.0558 -0.1312 -0.2940 0.2361
15 N :g500 0.0558 0.3937 -0.2940 0.2361
16 N :g500 0.0532 -0.0000 -0.5308 0.2596
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077
2 N :py -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482
3 N :py -0.0218 -3.3106 2.0431 -9.0861 -0.0000 -1.0337 -9.0708
4 N :py -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996
5 N :dyz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040
6 N :dyz -0.0233 -0.0329 -0.6884 -0.2308 0.0000 2.0971 0.1269
7 N :dyz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144
8 N :fxxy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754
9 N :fyyy 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754
10 N :fyzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832
11 N :fxxy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414
12 N :fyyy -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414
13 N :fyzz 0.0052 0.3561 -0.2087 1.0421 0.0000 0.0252 1.2213
14 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024
15 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024
16 N :g500 -0.0010 0.0050 0.0681 0.0180 -0.0000 -0.1530 -0.0048
Orbital 8 9 10 11
1 N :py 0.1641 0.0000 -1.0885 -3.9360
2 N :py 0.4431 -0.0000 0.4116 0.4679
3 N :py -0.7814 -0.0000 0.4279 5.3033
4 N :py -0.0585 -0.0000 0.2709 0.7737
5 N :dyz 0.1391 0.0000 -0.9884 0.6495
6 N :dyz -1.0750 -0.0000 4.0156 -2.4589
7 N :dyz 0.5978 0.0000 -0.4544 0.2319
8 N :fxxy -0.0082 -0.0265 -0.0339 0.1540
9 N :fyyy -0.0082 0.0088 -0.0339 0.1540
10 N :fyzz 0.0724 0.0000 0.2119 0.0603
11 N :fxxy 0.2749 0.0630 0.0074 -0.5277
12 N :fyyy 0.2749 -0.0210 0.0074 -0.5277
13 N :fyzz -0.5029 -0.0000 -0.0458 -0.5093
14 N :g500 0.0558 0.3937 -0.2940 0.2361
15 N :g500 0.0558 -0.1312 -0.2940 0.2361
16 N :g500 0.0532 0.0000 -0.5308 0.2596
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1573 -0.2192 -0.3163 0.0000 0.1430 2.3966 0.9034
2 N :dxy -0.6933 1.4371 2.1899 -0.0000 -0.7725 -9.1618 -3.2346
3 N :dxy 0.6576 -0.3994 -0.4203 0.0000 0.1094 0.6770 0.2400
4 N :fxyz -0.0043 0.0479 -0.0472 -0.0000 -0.2548 -0.2939 0.7441
5 N :fxyz 0.0029 -0.5076 0.4013 -0.0000 0.1541 0.0722 -0.3464
6 N :g500 0.0661 -0.1051 -0.1517 0.1999 0.0049 0.9533 0.2871
7 N :g500 0.0661 -0.1051 -0.1517 -0.1999 0.0049 0.9533 0.2871
8 N :g500 0.0675 -0.1169 -0.1333 0.0000 0.4413 0.8565 0.4845
Orbital 8
1 N :dxy -2.1347
2 N :dxy 13.2682
3 N :dxy -0.6801
4 N :fxyz -0.0649
5 N :fxyz 0.0628
6 N :g500 -1.4837
7 N :g500 -1.4837
8 N :g500 -1.4581
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7090 -0.0025 0.0171 -0.1015 -0.0011 -0.0000 0.1341
2 N :s 0.0071 0.6335 -0.1697 -0.3194 0.4395 -0.0000 0.6151
3 N :s 0.0011 0.0055 0.0614 1.2735 0.5982 0.0000 -1.0942
4 N :s -0.0029 0.0364 -3.7598 2.7273 -5.3728 -0.0000 -9.8404
5 N :s -0.0045 0.0186 -7.4491 -23.2718 -13.3684 -0.0000 5.9183
6 N :pz -0.0080 0.3243 -0.0449 0.1789 -0.4516 -0.0000 0.8428
7 N :pz 0.0049 0.0015 -0.5858 0.2452 -0.8574 -0.0000 -1.6205
8 N :pz 0.0011 -0.0606 5.1691 -0.7601 8.0737 0.0000 13.0583
9 N :pz 0.0023 -0.0224 4.0761 6.3626 5.0050 0.0000 -0.1282
10 N :dxx -0.0005 0.0020 -0.0033 0.0377 0.0176 0.0791 -0.0431
11 N :dyy -0.0005 0.0020 -0.0033 0.0377 0.0176 -0.0791 -0.0431
12 N :dzz -0.0008 0.0012 -0.0151 0.0337 -0.0217 0.0000 -0.0552
13 N :dxx 0.0006 -0.0000 0.0053 0.0773 0.0549 -0.3599 -0.0633
14 N :dyy 0.0006 -0.0000 0.0053 0.0773 0.0549 0.3599 -0.0633
15 N :dzz 0.0022 -0.0055 -0.0715 0.1389 -0.0920 0.0000 -0.3107
16 N :dxx 0.0005 0.0066 -0.0193 1.4539 0.5226 0.5698 -1.3684
17 N :dyy 0.0005 0.0066 -0.0193 1.4539 0.5226 -0.5698 -1.3684
18 N :dzz 0.0007 0.0055 -1.1907 1.2714 -1.6566 -0.0000 -3.6571
19 N :fxxz -0.0002 0.0004 -0.0110 0.0058 -0.0163 0.0046 -0.0341
20 N :fyyz -0.0002 0.0004 -0.0110 0.0058 -0.0163 -0.0046 -0.0341
22 N :fxxz 0.0001 0.0041 -0.3016 0.0863 -0.4569 -0.0298 -0.7910
23 N :fyyz 0.0001 0.0041 -0.3016 0.0863 -0.4569 0.0298 -0.7910
24 N :fzzz 0.0001 0.0035 -0.1665 0.0951 -0.2291 -0.0000 -0.4986
25 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 0.0316 -0.0100
26 N :g500 -0.0002 0.0007 0.0030 0.0272 0.0170 -0.0000 -0.0199
27 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 0.0367 -0.0273
28 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 -0.0316 -0.0100
29 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 -0.0367 -0.0273
30 N :g500 -0.0003 0.0006 -0.0186 0.0108 -0.0265 -0.0000 -0.0511
Orbital 8 9 10 11 12
1 N :s 0.1897 -0.0692 0.0000 0.3766 -0.0816
2 N :s 1.2827 -0.2465 0.0000 0.7944 -0.2955
3 N :s -2.9044 -0.5535 -0.0000 -7.1361 0.7934
4 N :s 7.8689 22.1273 0.0000 11.8546 -3.1109
5 N :s 23.2840 6.9951 0.0000 17.4814 3.2441
6 N :pz -0.4671 0.8507 0.0000 0.1051 -0.0602
7 N :pz 0.6140 4.6913 0.0000 -0.7367 -1.5510
8 N :pz -8.6724 -34.9117 -0.0000 -0.6605 5.2598
9 N :pz -6.3424 -3.6269 -0.0000 -3.9066 -0.8047
10 N :dxx -0.0705 0.0107 -0.1304 -0.1738 0.0093
11 N :dyy -0.0705 0.0107 0.1304 -0.1738 0.0093
12 N :dzz -0.0382 0.0687 -0.0000 -0.1547 0.0759
13 N :dxx -0.1973 -0.0903 1.0042 -0.5043 0.1963
14 N :dyy -0.1973 -0.0903 -1.0042 -0.5043 0.1963
15 N :dzz -0.1508 0.5555 0.0000 -0.6980 -0.1925
16 N :dxx -2.2624 0.4122 -0.5039 -2.8522 -0.5128
17 N :dyy -2.2624 0.4122 0.5039 -2.8522 -0.5128
18 N :dzz 0.5391 5.6740 0.0000 -1.5450 -0.4712
19 N :fxxz 0.0098 0.0922 -0.0211 -0.0155 -0.0497
20 N :fyyz 0.0098 0.0922 0.0211 -0.0155 -0.0497
21 N :fzzz 0.0013 -0.0213 0.0000 0.0069 0.0067
22 N :fxxz 0.3800 2.2480 0.2752 -0.2475 0.0020
23 N :fyyz 0.3800 2.2480 -0.2752 -0.2475 0.0020
24 N :fzzz 0.1363 1.4094 0.0000 -0.3493 -0.6798
25 N :g500 -0.0308 -0.0096 -0.0596 -0.0671 -0.0019
26 N :g500 -0.0615 -0.0192 -0.0000 -0.1341 -0.0037
27 N :g500 -0.0349 0.0177 -0.0824 -0.1039 0.0272
28 N :g500 -0.0308 -0.0096 0.0596 -0.0671 -0.0019
29 N :g500 -0.0349 0.0177 0.0824 -0.1039 0.0272
30 N :g500 0.0102 0.1119 0.0000 -0.0488 0.0326
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991
2 N :px 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988
3 N :px -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523
4 N :px 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687
5 N :dxz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596
6 N :dxz 0.0264 0.0794 0.3563 0.2232 0.0000 -0.7801 -0.3480
7 N :dxz -0.0307 -0.3229 -2.6238 -2.4759 -0.0000 2.6321 2.1434
8 N :fxxx 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916
9 N :fxyy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916
10 N :fxzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994
11 N :fxxx 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036
12 N :fxyy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036
13 N :fxzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266
14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273
15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273
16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 -0.0000 0.1608 0.0892
Orbital 8 9 10
1 N :px -0.0798 1.7678 0.0000
2 N :px -0.1515 -0.1715 -0.0000
3 N :px -1.8788 -0.5764 0.0000
4 N :px -0.6113 0.2082 -0.0000
5 N :dxz 0.2571 -0.5486 0.0000
6 N :dxz 0.2625 1.7593 -0.0000
7 N :dxz 2.0054 -1.5650 0.0000
8 N :fxxx -0.0166 -0.0062 0.0119
9 N :fxyy -0.0166 -0.0062 -0.0356
10 N :fxzz 0.0284 -0.0617 -0.0000
11 N :fxxx 0.0518 0.1093 0.0286
12 N :fxyy 0.0518 0.1093 -0.0857
13 N :fxzz -1.2730 1.0176 -0.0000
14 N :g500 0.1474 -0.1070 -0.1669
15 N :g500 0.1474 -0.1070 0.5006
16 N :g500 0.1912 -0.6075 0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991
2 N :py 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988
3 N :py -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523
4 N :py 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687
5 N :dyz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596
6 N :dyz 0.0264 0.0794 0.3563 0.2232 -0.0000 -0.7801 -0.3480
7 N :dyz -0.0307 -0.3229 -2.6238 -2.4759 0.0000 2.6321 2.1434
8 N :fxxy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916
9 N :fyyy 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916
10 N :fyzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994
11 N :fxxy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036
12 N :fyyy 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036
13 N :fyzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266
14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273
15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273
16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 0.0000 0.1608 0.0892
Orbital 8 9 10
1 N :py -0.0798 1.7678 0.0000
2 N :py -0.1515 -0.1715 -0.0000
3 N :py -1.8788 -0.5764 0.0000
4 N :py -0.6113 0.2082 -0.0000
5 N :dyz 0.2571 -0.5486 0.0000
6 N :dyz 0.2625 1.7593 -0.0000
7 N :dyz 2.0054 -1.5650 0.0000
8 N :fxxy -0.0166 -0.0062 -0.0356
9 N :fyyy -0.0166 -0.0062 0.0119
10 N :fyzz 0.0284 -0.0617 0.0000
11 N :fxxy 0.0518 0.1093 -0.0857
12 N :fyyy 0.0518 0.1093 0.0286
13 N :fyzz -1.2730 1.0176 -0.0000
14 N :g500 0.1474 -0.1070 0.5006
15 N :g500 0.1474 -0.1070 -0.1669
16 N :g500 0.1912 -0.6075 0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1581 -0.2607 0.0640 0.0000 1.1473 0.7496 0.1895
2 N :dxy -0.7198 2.0084 -0.7455 -0.0000 -3.9107 -1.4289 1.7614
3 N :dxy 1.1397 -1.0077 -0.3661 0.0000 0.7968 0.0568 -0.1183
4 N :fxyz 0.0091 -0.0421 -0.0905 -0.0000 0.3723 -0.7057 0.3631
5 N :fxyz -0.0596 0.5505 1.2347 0.0000 -0.8198 0.5104 0.3754
6 N :g500 0.0632 -0.1192 0.0262 0.2087 0.3300 0.0943 -0.1991
7 N :g500 0.0632 -0.1192 0.0262 -0.2087 0.3300 0.0943 -0.1991
8 N :g500 0.0735 -0.1647 0.0098 0.0000 0.9171 0.1512 -0.7618
Orbital 8
1 N :dxy -3.5632
2 N :dxy 18.3105
3 N :dxy -1.1945
4 N :fxyz 0.0221
5 N :fxyz -0.4612
6 N :g500 -1.9725
7 N :g500 -1.9725
8 N :g500 -1.7041
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Fri Jan 24 07:45:28 2020
Host name : nazare121
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6877
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.6844
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.3927174442840879
Iter. 1: Coupled cluster CC2 energy : -109.3923902087323654
Iter. 2: Coupled cluster CC2 energy : -109.3990222260791967
Iter. 3: Coupled cluster CC2 energy : -109.4001915256479549
Iter. 4: Coupled cluster CC2 energy : -109.4001115052871143
Iter. 5: Coupled cluster CC2 energy : -109.4001084277064564
Iter. 6: Coupled cluster CC2 energy : -109.4001110228290798
Iter. 7: Coupled cluster CC2 energy : -109.4001110008659481
Iter. 8: Coupled cluster CC2 energy : -109.4001109474916831
Iter. 9: Coupled cluster CC2 energy : -109.4001109324195227
Iter. 10: Coupled cluster CC2 energy : -109.4001109365953397
CC2 energy converged to within 0.10D-07 is -109.400110936595
Final 2-norm of the CC vector function: 1.84199034D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9881250998
Total MP2 energy: -109.3927174443
Total CC2 energy: -109.4001109366
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5799764298 15.7819614638
2 0.6794483306 18.4887295751
3 0.6926391655 18.8476704513
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.820134506801480
@@ 1 2 -108.720662605981687
@@ 1 3 -108.707471771094689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3863 %
Double Excitation Contribution : 5.6137 %
||T1||/||T2|| : 4.1005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.956941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.047756 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.101007 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.101007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194305
Printed all double excitations greater than 0.047386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8020 %
Double Excitation Contribution : 4.1980 %
||T1||/||T2|| : 4.7771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.792759 |
| 2 2 | 1 1 | 55 | | -0.355578 |
| 3 3 | 1 1 | 70 | | -0.355578 |
| 5 5 | 1 1 | 85 | | 0.250816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.049865 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.074500 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.074500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1391 %
Double Excitation Contribution : 2.8609 %
||T1||/||T2|| : 5.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.693642 |
| 3 3 | 1 1 | 70 | | -0.693642 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | -0.041339 |
| 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | 0.041339 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.044185 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.044185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.033829
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5433197285 14.7844818811
2 0.6625108064 18.0278360959
3 0.6736440765 18.3307877861
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.856791208095586
@@ 1 2 -108.737600130205536
@@ 1 3 -108.726466860106811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3034 %
Double Excitation Contribution (+/-): 0.5910 % / 1.1056 %
||T1||/||T2|| : 7.6119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.966126 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.034826 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.034826 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046978 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6878 %
Double Excitation Contribution (+/-): 0.4308 % / 0.8814 %
||T1||/||T2|| : 8.6722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.787532 |
| 2 2 | 1 1 | 55 | | -0.258486 |
| 3 3 | 1 1 | 70 | | -0.258486 |
| 5 5 | 1 1 | 85 | | -0.454834 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.032809 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.032809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8782 %
Double Excitation Contribution (+/-): 0.4082 % / 0.7136 %
||T1||/||T2|| : 9.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.436478 |
| 2 2 | 1 1 | 55 | | 0.616312 |
| 3 3 | 1 1 | 70 | | 0.616312 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025690 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.021207 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.021207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021183
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5134263531 13.9710417576
2 0.6261273537 17.0377919859
3 0.6356627804 17.2972641466
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.886684583499417
@@ 2 2 -108.773983582895383
@@ 2 3 -108.764448156153435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3987 %
Double Excitation Contribution : 7.6013 %
||T1||/||T2|| : 3.4865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.939183 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.119345 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.056110 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.149605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.192248
Printed all double excitations greater than 0.055141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2925 %
Double Excitation Contribution : 3.7075 %
||T1||/||T2|| : 5.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.816158 |
| 2 1 | 1 2 | 16 | | -0.529253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058724 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.042738 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.053101 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.049680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2225 %
Double Excitation Contribution : 4.7775 %
||T1||/||T2|| : 4.4645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.555065 |
| 2 1 | 1 2 | 16 | | 0.793493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.048980 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.077988 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.080294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195164
Printed all double excitations greater than 0.043715
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4207378541 11.4488594001
2 0.6044234095 16.4471976218
3 0.6350142777 17.2796174885
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.979373082474766
@@ 2 2 -108.795687527082123
@@ 2 3 -108.765096658925017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4022 %
Double Excitation Contribution (+/-): 0.4120 % / 1.1859 %
||T1||/||T2|| : 7.8476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.960302 |
| 6 5 | 2 1 | 67 | | -0.225702 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.038870 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.052963 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.038999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.4016 % / 0.7861 %
||T1||/||T2|| : 9.1212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.813910 |
| 2 1 | 1 2 | 16 | | -0.539438 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.028778 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.026437 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.028028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3293 %
Double Excitation Contribution (+/-): 0.4754 % / 1.1953 %
||T1||/||T2|| : 7.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.534501 |
| 2 1 | 1 2 | 16 | | 0.823584 |
+-----------------------------------------------------------------------------+
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.030201 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.040418 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025851
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5134263531 13.9710417576
2 0.6261273537 17.0377919859
3 0.6356627804 17.2972641466
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.886684583499402
@@ 3 2 -108.773983582895468
@@ 3 3 -108.764448156153591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3987 %
Double Excitation Contribution : 7.6013 %
||T1||/||T2|| : 3.4865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.939183 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.149605 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.056110 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.119345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.192248
Printed all double excitations greater than 0.055141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2925 %
Double Excitation Contribution : 3.7075 %
||T1||/||T2|| : 5.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.816158 |
| 3 1 | 1 2 | 16 | | -0.529253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.042738 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058724 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.049680 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.053101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2225 %
Double Excitation Contribution : 4.7775 %
||T1||/||T2|| : 4.4645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.555065 |
| 3 1 | 1 2 | 16 | | 0.793493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.048980 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.080294 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.077988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195164
Printed all double excitations greater than 0.043715
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4207378541 11.4488594002
2 0.6044234095 16.4471976218
3 0.6350142777 17.2796174885
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.979373082474766
@@ 3 2 -108.795687527082180
@@ 3 3 -108.765096658925188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4022 %
Double Excitation Contribution (+/-): 0.4120 % / 1.1859 %
||T1||/||T2|| : 7.8476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.960302 |
| 7 5 | 2 1 | 67 | | -0.225702 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.038999 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.052963 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.038870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.4016 % / 0.7861 %
||T1||/||T2|| : 9.1212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.813910 |
| 3 1 | 1 2 | 16 | | -0.539438 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.028778 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.028028 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.026437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3293 %
Double Excitation Contribution (+/-): 0.4754 % / 1.1953 %
||T1||/||T2|| : 7.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.534501 |
| 3 1 | 1 2 | 16 | | 0.823584 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.030201 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039138 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.040418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025851
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6926393675 18.8476759473
2 0.6977258030 18.9860848980
3 0.9673805536 26.3237639200
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.707471569119278
@@ 4 2 -108.702385133616986
@@ 4 3 -108.432730383040280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6948 %
Double Excitation Contribution : 3.3052 %
||T1||/||T2|| : 5.4088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.692053 |
| 3 2 | 1 1 | 17 | | 0.692053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042015 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040477 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040477 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8966 %
Double Excitation Contribution : 3.1034 %
||T1||/||T2|| : 5.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.692829 |
| 3 2 | 1 1 | 17 | | -0.692829 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.037489 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.037489 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.037489 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.037489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8386 %
Double Excitation Contribution : 5.1614 %
||T1||/||T2|| : 4.2865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.972820 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.053677 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.090499 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.090499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194770
Printed all double excitations greater than 0.045438
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6857095584 18.6591062493
2 0.6982319880 18.9998588918
3 0.9616521854 26.1678870932
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.714401378224778
@@ 4 2 -108.701878948643483
@@ 4 3 -108.438458751199505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0761 %
Double Excitation Contribution (+/-): 0.2249 % / 0.6990 %
||T1||/||T2|| : 10.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.699677 |
| 3 2 | 1 1 | 17 | | 0.699677 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003993 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.003993 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006159 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004849 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006729 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.004405 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004776 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010139 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.004689 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008537 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004849 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006729 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.004405 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006159 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | 0.004619 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008057 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.009268 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008057 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | -0.004619 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006452 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.010176 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004776 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010139 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008537 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.004689 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006452 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010176 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | 0.004447 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.004185 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005096 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006625 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004316 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017128 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.004916 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008156 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016350 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010432 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008723 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.008384 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.012359 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009196 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010029 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007297 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.008478 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.008475 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.011499 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.004067 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.004220 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.003939 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.007697 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004627 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.003947 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | 0.004447 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | -0.004185 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005096 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006625 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004316 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016350 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008723 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.008384 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.012359 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009196 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010029 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017128 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004916 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008156 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007297 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.008478 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008475 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011499 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004067 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.004220 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.003939 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007697 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004627 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.003947 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010432 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005376 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008938 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004549 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005376 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008938 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004549 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.006551 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.009224 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.004884 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.015131 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005311 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005275 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | 0.004474 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | -0.004232 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.004691 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.005226 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.012456 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004670 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004344 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.005226 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.012456 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004670 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004344 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.004474 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.004232 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.006551 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.004884 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009224 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.015131 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005311 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005275 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.004691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.003845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9740 %
Double Excitation Contribution (+/-): 0.2348 % / 0.7913 %
||T1||/||T2|| : 9.8216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.700268 |
| 3 2 | 1 1 | 17 | | -0.700268 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006670 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006246 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006246 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.004874 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010290 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004735 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.008751 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006246 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006246 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004671 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.009105 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | 0.005475 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.004671 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | 0.005475 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.004671 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.004957 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006557 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.004957 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | -0.004671 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006512 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.010306 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004874 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010290 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008751 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.004735 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006512 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.010306 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.004500 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004234 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005157 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006691 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004353 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019740 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.004979 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008358 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.018176 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011678 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008486 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.008554 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.012569 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009273 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010149 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007367 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.008564 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.008584 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.011649 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004111 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.004273 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.007771 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004670 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | 0.004500 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | -0.004234 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005157 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006691 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004353 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018176 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008486 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.008554 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.012569 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009273 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010149 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019740 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004979 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008358 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007367 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.008564 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008584 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011649 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004111 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.004273 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007771 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004670 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011678 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005416 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.009072 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004594 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005416 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.009072 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004594 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.007982 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.010354 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.007623 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.016944 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.005978 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.006016 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | -0.004501 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | 0.004270 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005404 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.005272 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.012566 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.004690 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | 0.004321 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.005272 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.012566 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004690 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004321 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.004501 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.004270 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.007982 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.007623 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.010354 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.016944 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005978 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006016 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.004052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3592 %
Double Excitation Contribution (+/-): 0.4988 % / 1.1420 %
||T1||/||T2|| : 7.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.988735 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.034091 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.034091 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.045273 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.045273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025619
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3930756807 10.6961333710
2 0.5647633052 15.3679912868
3 0.5926570385 16.1270183794
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.007035255898288
@@ 5 2 -108.835347631347332
@@ 5 3 -108.807453898095361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6965 %
Double Excitation Contribution : 2.3035 %
||T1||/||T2|| : 6.5124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.682458 |
| 7 3 | 1 1 | 73 | | 0.682458 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.032425 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.032425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9441 %
Double Excitation Contribution : 3.0559 %
||T1||/||T2|| : 5.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.321958 |
| 5 1 | 1 2 | 29 | | 0.218166 |
| 6 2 | 1 1 | 57 | | 0.620614 |
| 7 3 | 1 1 | 73 | | 0.620614 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.012817 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | 3276 | -0.010584 |
| 5 1 1 1 | 25 3 2 2 | 53 30 | 3388 | 0.009783 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | 3612 | -0.007462 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.015939 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.009962 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | 3191 | -0.014423 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | 3193 | 0.007207 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | 3416 | 0.008649 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | 3206 | -0.014423 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | 3208 | 0.007207 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | 3431 | 0.008649 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.012111 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.029806 |
| 5 2 1 2 | 6 2 1 1 | 6 56 | 6331 | -0.013861 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | 6342 | -0.010147 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | 6343 | -0.023691 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | 6346 | -0.010854 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | 6359 | 0.016321 |
| 5 2 1 2 | 1 3 1 1 | 1 57 | 6441 | 0.015045 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | 6454 | -0.018229 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | 6456 | 0.012661 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.018610 |
| 5 2 1 2 | 2 3 2 1 | 30 57 | 6470 | 0.007021 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | 6566 | 0.007086 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | 6273 | -0.009913 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | 6385 | 0.010433 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.023714 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.007275 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.019691 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | -0.017578 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | 6304 | -0.008976 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | 6416 | -0.007782 |
| 1 2 5 2 | 26 2 1 1 | 114 56 | 6439 | -0.022951 |
| 1 2 5 2 | 23 3 1 1 | 111 57 | 6551 | 0.009020 |
| 1 2 5 2 | 25 3 1 1 | 113 57 | 6553 | -0.007450 |
| 1 2 5 2 | 20 4 1 1 | 108 58 | 6663 | -0.007261 |
| 1 2 5 2 | 22 4 1 1 | 110 58 | 6665 | 0.008599 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | 8065 | -0.009913 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.019691 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | -0.017578 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | 8096 | -0.008976 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | 8177 | 0.010433 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.023714 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.007275 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | 8208 | -0.007782 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | 8119 | -0.010147 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | 8120 | -0.023691 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | 8231 | -0.018229 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | 8233 | 0.012661 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | 8343 | 0.007086 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | 8123 | -0.010854 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.012111 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.029806 |
| 7 3 3 3 | 16 2 1 1 | 88 71 | 8138 | -0.013861 |
| 7 3 3 3 | 9 3 1 1 | 81 72 | 8246 | -0.022951 |
| 7 3 3 3 | 11 3 1 1 | 83 72 | 8248 | 0.015045 |
| 7 3 3 3 | 6 4 1 1 | 78 73 | 8358 | 0.009020 |
| 7 3 3 3 | 8 4 1 1 | 80 73 | 8360 | -0.007450 |
| 7 3 3 3 | 3 5 1 1 | 75 74 | 8470 | -0.007261 |
| 7 3 3 3 | 5 5 1 1 | 77 74 | 8472 | 0.008599 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | 8151 | 0.016321 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.018610 |
| 1 3 5 3 | 9 3 1 1 | 97 72 | 8262 | 0.007021 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | 9911 | 0.015110 |
| 5 5 1 5 | 22 3 1 1 | 22 87 | 9912 | -0.007658 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | 9913 | -0.010558 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | 9926 | 0.015110 |
| 5 5 1 5 | 9 3 2 1 | 37 87 | 9927 | -0.007658 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | 9928 | -0.010558 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.015694 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | 9942 | -0.008908 |
| 7 5 3 5 | 10 2 1 1 | 82 86 | 9857 | -0.008001 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.024425 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | 12897 | 0.007125 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | 12900 | 0.008421 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | 14323 | -0.009983 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | 12913 | 0.008515 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | 12938 | 0.008515 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.030666 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | 14243 | -0.008624 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.029959 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | 12947 | -0.010355 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | 14207 | -0.007147 |
| 5 1 2 2 | 18 2 1 1 | 50 32 | 15503 | 0.007535 |
| 5 1 2 2 | 16 4 1 1 | 48 34 | 15667 | -0.007353 |
| 5 1 2 2 | 14 5 1 1 | 46 35 | 15748 | -0.011414 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | 15692 | -0.007353 |
| 6 4 1 3 | 5 3 2 1 | 21 60 | 17798 | -0.011414 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | 18454 | -0.011495 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | 18535 | 0.007687 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | 19620 | 0.007125 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | 19623 | 0.008421 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | 19634 | 0.008515 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | 20938 | -0.007147 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | 21046 | -0.009983 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.030666 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | 20966 | -0.008624 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | 19644 | -0.008515 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.029959 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | 19670 | -0.010355 |
| 5 4 3 2 | 10 2 1 1 | 50 32 | 22226 | -0.011414 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | 23036 | -0.007353 |
| 8 1 2 3 | 8 4 1 1 | 40 42 | 23046 | 0.007353 |
| 8 1 2 3 | 6 5 1 1 | 38 43 | 23127 | -0.011414 |
| 5 1 3 3 | 2 2 1 1 | 42 40 | 22882 | 0.007535 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | 25177 | -0.011495 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | 25258 | 0.007687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.006992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2233 %
Double Excitation Contribution : 5.7767 %
||T1||/||T2|| : 4.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.921306 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.054494 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.099299 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.099299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.194137
Printed all double excitations greater than 0.048070
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2950135666 8.0277275079
2 0.3356975764 9.1347957290
3 0.5729199701 15.5899454277
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.105097369993928
@@ 5 2 -109.064413360222645
@@ 5 3 -108.827190966506180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4933 %
Double Excitation Contribution (+/-): 0.1607 % / 0.3460 %
||T1||/||T2|| : 14.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.674551 |
| 7 3 | 1 1 | 73 | | 0.674551 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003446 |
| 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | 0.002902 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003432 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003446 |
| 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | 0.002902 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003432 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010715 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.003517 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007149 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008782 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003843 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006508 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.002971 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003735 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003105 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004646 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.002899 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003105 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004646 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008782 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008981 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003843 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004056 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006508 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006482 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005560 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003673 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003292 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003128 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005650 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010715 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.003517 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007149 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.002899 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.002971 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003735 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003159 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.002995 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003159 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.002995 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002986 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003193 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003336 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003646 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005177 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003181 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005177 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003181 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007615 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004230 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003696 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007615 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004230 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003696 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004122 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003024 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004208 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004462 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003166 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004341 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007430 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.002933 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007516 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005438 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007516 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005438 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006336 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003729 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003176 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003151 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.002986 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003193 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003336 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003646 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007615 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004230 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003181 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005177 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003181 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003696 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007615 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004230 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003696 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004122 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003024 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005177 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007516 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005438 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004462 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003166 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006336 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003729 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003176 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004341 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007430 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.002933 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007516 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005438 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.004208 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003151 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003105 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003105 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008981 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004056 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005650 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006482 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005560 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003673 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003292 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.002847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4630 %
Double Excitation Contribution (+/-): 0.1301 % / 0.4069 %
||T1||/||T2|| : 13.6096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.680100 |
| 7 3 | 1 1 | 73 | | -0.680100 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003717 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003373 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003717 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003373 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011041 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.003656 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007302 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010792 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004399 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006594 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003821 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.007737 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003037 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006420 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003513 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004286 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003812 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003335 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003849 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003191 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003016 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004255 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003260 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.002937 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.003099 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003191 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003260 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003016 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004255 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.002937 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007993 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.005107 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010792 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006771 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004399 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.007737 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003334 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003037 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006420 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004286 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003812 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003335 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003849 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006594 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011041 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.003656 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007302 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.003099 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003821 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003513 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003044 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003267 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003370 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003705 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004882 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003124 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007590 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004324 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003690 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003856 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003053 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004284 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003191 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004866 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004655 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003178 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004391 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004507 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008074 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003157 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003030 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007201 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005316 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003112 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003133 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003044 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003267 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003370 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003705 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003856 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003053 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004882 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003124 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007590 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004324 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003690 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004284 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003191 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003112 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004655 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003178 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004391 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003030 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004507 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008074 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003157 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007201 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005316 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.004866 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003133 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004094 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003714 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.003991 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003735 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003848 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.002981 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004094 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003714 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007993 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005107 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006771 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.003991 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003334 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003735 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003848 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.002981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.002931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2643 %
Double Excitation Contribution (+/-): 0.5852 % / 1.1505 %
||T1||/||T2|| : 7.5243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.964454 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046741 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046741 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.033197 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.033197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.026349
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3425557409 9.3214158796
2 0.6694145319 18.2156960241
3 0.7554593625 20.5570949676
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.057555195672464
@@ 6 2 -108.730696404666290
@@ 6 3 -108.644651574109886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1917 %
Double Excitation Contribution : 4.8083 %
||T1||/||T2|| : 4.4494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.951496 |
| 6 1 | 2 2 | 18 | | -0.197880 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.047099 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.110058 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.088476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195132
Printed all double excitations greater than 0.043856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4274 %
Double Excitation Contribution : 3.5726 %
||T1||/||T2|| : 5.1953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.972344 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.042576 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053827 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.052493 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046940 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2743 %
Double Excitation Contribution : 6.7257 %
||T1||/||T2|| : 3.7240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.949291 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.112956 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.113983 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.053146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193157
Printed all double excitations greater than 0.051868
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2970277623 8.0825365605
2 0.6585012622 17.9187308476
3 0.7470038565 20.3270089442
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.103083174313483
@@ 6 2 -108.741609674426272
@@ 6 3 -108.653107080143059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7872 %
Double Excitation Contribution (+/-): 0.3583 % / 0.8545 %
||T1||/||T2|| : 9.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.965148 |
| 6 1 | 2 2 | 18 | | -0.224486 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031842 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.042848 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8549 %
Double Excitation Contribution (+/-): 0.3441 % / 0.8009 %
||T1||/||T2|| : 9.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.967390 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026257 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.022926 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.029308 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2287 %
Double Excitation Contribution (+/-): 0.4853 % / 1.2860 %
||T1||/||T2|| : 7.4469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.862568 |
| 6 1 | 2 2 | 18 | | 0.440466 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.038611 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.042836 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.031647 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.044838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026618
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3425557409 9.3214158796
2 0.6694145319 18.2156960241
3 0.7554593625 20.5570949676
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.057555195672450
@@ 7 2 -108.730696404666304
@@ 7 3 -108.644651574110114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1917 %
Double Excitation Contribution : 4.8083 %
||T1||/||T2|| : 4.4494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.951496 |
| 7 1 | 2 2 | 18 | | -0.197880 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.047099 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.088476 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.110058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195132
Printed all double excitations greater than 0.043856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4274 %
Double Excitation Contribution : 3.5726 %
||T1||/||T2|| : 5.1953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.972344 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.042576 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046940 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053827 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060572 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.052493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2743 %
Double Excitation Contribution : 6.7257 %
||T1||/||T2|| : 3.7240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.949291 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.053146 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.113983 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.112956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193157
Printed all double excitations greater than 0.051868
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2970277623 8.0825365605
2 0.6585012622 17.9187308476
3 0.7470038565 20.3270089442
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.103083174313468
@@ 7 2 -108.741609674426286
@@ 7 3 -108.653107080143229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7872 %
Double Excitation Contribution (+/-): 0.3583 % / 0.8545 %
||T1||/||T2|| : 9.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.965148 |
| 7 1 | 2 2 | 18 | | -0.224486 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031709 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.042848 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8549 %
Double Excitation Contribution (+/-): 0.3441 % / 0.8009 %
||T1||/||T2|| : 9.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.967390 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.022926 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024721 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026257 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.029308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2287 %
Double Excitation Contribution (+/-): 0.4853 % / 1.2860 %
||T1||/||T2|| : 7.4469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.862568 |
| 7 1 | 2 2 | 18 | | 0.440466 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.031647 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.044838 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.038611 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.042836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026618
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3727500250 10.1430441451
2 0.3930756962 10.6961337925
3 0.8407945976 22.8791848363
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.027360911574362
@@ 8 2 -109.007035240409522
@@ 8 3 -108.559316339018508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0445 %
Double Excitation Contribution : 1.9555 %
||T1||/||T2|| : 7.0809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.680264 |
| 7 2 | 1 1 | 17 | | 0.680269 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007663 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007663 |
| 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | 0.005620 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006713 |
| 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | -0.005620 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006713 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.007547 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.013869 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014198 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011531 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.008073 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.008525 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007624 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007205 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007860 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.005707 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009511 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018823 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012020 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.008073 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010075 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.007858 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006011 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008841 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.005908 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007839 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.013868 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014197 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011530 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.008073 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.008525 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.007859 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006010 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007625 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007205 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007860 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.005707 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008840 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.005908 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007839 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.007546 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009513 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018824 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012021 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.008073 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010075 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | 0.006228 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.006677 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007003 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.007619 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.016136 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.008848 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.006493 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.010948 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006493 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007626 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016136 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.008848 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007626 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008952 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006761 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.005875 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.010948 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008781 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.005616 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.008782 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.005616 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015728 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.015728 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011029 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011029 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006488 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006229 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006677 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007003 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.007619 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.010949 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006493 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.010949 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.006493 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016136 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.008848 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007626 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.016136 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.008848 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007626 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008954 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006761 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.005876 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.015727 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.008782 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.005616 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008782 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.005616 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015727 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011029 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011030 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006487 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007547 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.008073 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.006486 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006630 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006370 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006668 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010425 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006648 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.005861 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.006974 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.008073 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007895 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.007859 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.008981 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.005624 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006217 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007518 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006010 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.010986 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010996 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009209 |
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | 0.005668 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007547 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.008073 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.010988 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010996 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006645 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009211 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006666 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.006975 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.008073 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.006486 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007894 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.007858 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.008983 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.005625 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006214 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007518 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006010 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006631 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006370 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010427 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.005862 |
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | -0.005669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.005594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6965 %
Double Excitation Contribution : 2.3035 %
||T1||/||T2|| : 6.5124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.682458 |
| 7 2 | 1 1 | 17 | | 0.682458 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032424 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0564 %
Double Excitation Contribution : 3.9436 %
||T1||/||T2|| : 4.9354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.674623 |
| 7 2 | 2 1 | 18 | | 0.674379 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.042510 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.042496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3356973701 9.1347901157
2 0.3718468017 10.1184661870
3 0.8330503447 22.6684529958
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.064413566509614
@@ 8 2 -109.028264134941821
@@ 8 3 -108.567060591896904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4630 %
Double Excitation Contribution (+/-): 0.1301 % / 0.4069 %
||T1||/||T2|| : 13.6096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.680105 |
| 7 2 | 1 1 | 17 | | 0.680096 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003717 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003717 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003373 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003373 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003192 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005786 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006595 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005428 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003791 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004250 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003251 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004013 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006993 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007853 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006274 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004639 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | -0.003145 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.003227 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005787 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006595 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005428 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003791 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004250 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003334 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003251 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004013 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | -0.003146 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.003227 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003192 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007992 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006992 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.005106 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007852 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006772 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006274 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004639 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003045 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003267 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003371 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003706 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007590 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004324 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003124 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003690 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003856 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003053 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004285 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003191 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004882 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.004866 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004655 |
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003178 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004391 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003112 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004507 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008075 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003157 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003735 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003030 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007201 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005316 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003133 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003045 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003267 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003371 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003706 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004882 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003124 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003856 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003053 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007590 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004324 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003690 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004284 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003191 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007201 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004655 |
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003178 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004391 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003030 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004507 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008075 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003157 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003112 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003735 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005316 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004866 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003133 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004094 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003714 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.002993 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003067 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004902 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003185 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003259 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003991 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003821 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003848 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003016 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004255 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.002938 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003513 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.002981 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006307 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004069 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003177 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004094 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003714 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006772 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003991 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006306 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004069 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003185 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003176 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003259 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003821 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003848 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003016 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004255 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.002938 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003513 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.002981 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007993 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.002992 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.005106 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003068 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004901 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.002931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2887 %
Double Excitation Contribution (+/-): 0.1612 % / 0.5500 %
||T1||/||T2|| : 11.8150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.684491 |
| 7 2 | 1 1 | 17 | | -0.684456 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003854 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003854 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003380 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003380 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.004320 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | -0.003796 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.003598 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.008156 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005218 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | 0.004216 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005578 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004735 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008175 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008453 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006643 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.005150 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | -0.003957 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | -0.003952 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003593 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.008155 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005219 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.004216 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | 0.003957 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | 0.003952 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005578 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003874 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004734 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.004320 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | 0.003796 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.008121 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.008180 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.006264 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008453 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007365 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006642 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | 0.005151 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003522 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003832 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004060 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004288 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004060 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.015866 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004332 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.009005 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.014509 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005424 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004706 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004950 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004721 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | -0.005720 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004530 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008282 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.003957 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003477 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.005720 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.003522 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.003832 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.004289 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004060 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.015865 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.004332 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004059 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.014509 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005424 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004705 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004722 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | -0.003477 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | 0.005720 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004530 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008283 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003957 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.005720 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004947 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004320 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003795 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004516 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006365 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004129 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003526 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.003503 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003968 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003952 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004514 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003777 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.006714 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004218 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003497 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004320 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003796 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007365 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006715 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004218 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004129 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003499 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003503 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003968 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003952 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004515 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003777 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008118 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.006264 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004515 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006366 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003874 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.003373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7954 %
Double Excitation Contribution (+/-): 0.3013 % / 0.9033 %
||T1||/||T2|| : 9.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.676197 |
| 7 2 | 2 1 | 18 | | 0.676116 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | 0.004844 |
| 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | 0.004845 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.014508 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004448 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006656 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.017748 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005544 |
| 1 3 5 2 | 1 11 1 1 | 89 27 | (+) 3079 | -0.004423 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006296 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.014509 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004448 |
| 5 2 1 3 | 5 4 2 1 | 33 35 | (+) 3943 | -0.004421 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018682 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006656 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009302 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006297 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.017745 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005544 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006415 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.005944 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.009271 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | 0.005978 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009531 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005131 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006551 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005132 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.010653 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.007290 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009237 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005999 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.005492 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.005499 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | -0.005976 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.009271 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009532 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006552 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006413 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.010650 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.005945 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | -0.006447 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | 0.006130 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006000 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.005493 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.005500 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.007291 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009238 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.006433 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.016586 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007473 |
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005551 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006700 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.015108 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006493 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.006398 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.012621 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007281 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010564 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.006144 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.008008 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.011652 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006822 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.009417 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.009856 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.008514 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.010529 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.007363 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.007729 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010735 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007961 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014947 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.016897 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005685 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007474 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014946 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006434 |
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005552 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009305 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006496 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.016899 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005687 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006702 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.006396 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.012618 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007283 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010567 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.006144 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.008008 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.011656 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006823 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.009419 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.009858 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.008515 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.010531 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.007366 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.007732 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010736 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007963 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.016586 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018685 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.015111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.004390
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.4001109365953397
Iter. 1: Coupled cluster CCSD energy : -109.3718672255402424
Iter. 2: Coupled cluster CCSD energy : -109.3824207364232137
Iter. 3: Coupled cluster CCSD energy : -109.3845728609349948
Iter. 4: Coupled cluster CCSD energy : -109.3852175170390666
Iter. 5: Coupled cluster CCSD energy : -109.3853112654745985
Iter. 6: Coupled cluster CCSD energy : -109.3853302414220394
Iter. 7: Coupled cluster CCSD energy : -109.3853343575128321
Iter. 8: Coupled cluster CCSD energy : -109.3853348351345147
Iter. 9: Coupled cluster CCSD energy : -109.3853347587178746
Iter. 10: Coupled cluster CCSD energy : -109.3853347900559072
Iter. 11: Coupled cluster CCSD energy : -109.3853347820574982
CCSD energy converged to within 0.10D-07 is -109.385334782057
Final 2-norm of the CC vector function: 1.88414632D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9881250998
Total RSTAR energy: -109.4001109366
Total CCSD energy: -109.3853347821
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5876802116 15.9915920292
2 0.6751944411 18.3729753545
3 0.6766927819 18.4137472794
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.797654570502061
@@ 1 2 -108.710140340911408
@@ 1 3 -108.708642000192441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8012 %
Double Excitation Contribution : 6.1988 %
||T1||/||T2|| : 3.8900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.950324 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.054210 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.051768 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.051768 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.091538 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.091538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.193702
Printed all double excitations greater than 0.049795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2122 %
Double Excitation Contribution : 7.7878 %
||T1||/||T2|| : 3.4410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.670608 |
| 2 2 | 1 1 | 55 | | -0.405890 |
| 3 3 | 1 1 | 70 | | -0.405890 |
| 5 5 | 1 1 | 85 | | 0.361951 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.056425 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.057944 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.056425 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.057944 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.092247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192054
Printed all double excitations greater than 0.055813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0318 %
Double Excitation Contribution : 4.9682 %
||T1||/||T2|| : 4.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.685512 |
| 3 3 | 1 1 | 70 | | -0.685512 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.054062 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.072953 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.054062 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.072953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194969
Printed all double excitations greater than 0.044579
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5487683924 14.9327475684
2 0.6588368301 17.9278621161
3 0.6673236623 18.1588005683
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.836566389639970
@@ 1 2 -108.726497951938157
@@ 1 3 -108.718011119717161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4538 %
Double Excitation Contribution (+/-): 0.3662 % / 1.1800 %
||T1||/||T2|| : 7.9795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.958043 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.043781 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.043781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7609 %
Double Excitation Contribution (+/-): 0.3796 % / 0.8595 %
||T1||/||T2|| : 8.9277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.410726 |
| 2 2 | 1 1 | 55 | | -0.581256 |
| 3 3 | 1 1 | 70 | | -0.581256 |
| 5 5 | 1 1 | 85 | | -0.306784 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.023495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5002 %
Double Excitation Contribution (+/-): 0.2643 % / 1.2355 %
||T1||/||T2|| : 8.1041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.754274 |
| 2 2 | 1 1 | 55 | | 0.356444 |
| 3 3 | 1 1 | 70 | | 0.356444 |
| 5 5 | 1 1 | 85 | | -0.377750 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030102 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024493
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5003236719 13.6144996647
2 0.6179425353 16.8150717469
3 0.6394047126 17.3990873007
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.885011110183015
@@ 2 2 -108.767392246786599
@@ 2 3 -108.745930069438359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8135 %
Double Excitation Contribution : 14.1865 %
||T1||/||T2|| : 2.4595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.902520 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.133993 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.247754 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.110955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.185271
Printed all double excitations greater than 0.075330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9891 %
Double Excitation Contribution : 4.0109 %
||T1||/||T2|| : 4.8920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.959114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064731 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045337 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.040308 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9146 %
Double Excitation Contribution : 6.0854 %
||T1||/||T2|| : 3.9285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.945891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.066067 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.086630 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.085531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049337
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4151974925 11.2980984910
2 0.5978933028 16.2695043777
3 0.6331374732 17.2285470410
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.970137289574225
@@ 2 2 -108.787441479305897
@@ 2 3 -108.752197308856609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9950 %
Double Excitation Contribution (+/-): 0.2415 % / 1.7635 %
||T1||/||T2|| : 6.9910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.956098 |
| 6 5 | 2 1 | 67 | | -0.232217 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030744 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071100 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.038856 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8899 %
Double Excitation Contribution (+/-): 0.2709 % / 0.8392 %
||T1||/||T2|| : 9.4381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.913897 |
| 2 1 | 1 2 | 16 | | -0.335047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.021745 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6811 %
Double Excitation Contribution (+/-): 0.3250 % / 1.9938 %
||T1||/||T2|| : 6.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.316367 |
| 2 1 | 1 2 | 16 | | 0.926270 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | 0.031348 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047871 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.042601 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.040460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030456
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5003236719 13.6144996647
2 0.6179425353 16.8150717469
3 0.6394047126 17.3990873007
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.885011110183029
@@ 3 2 -108.767392246786599
@@ 3 3 -108.745930069438430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8135 %
Double Excitation Contribution : 14.1865 %
||T1||/||T2|| : 2.4595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.902520 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.247754 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.133993 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.110955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.185271
Printed all double excitations greater than 0.075330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9891 %
Double Excitation Contribution : 4.0109 %
||T1||/||T2|| : 4.8920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.959114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045337 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064731 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.040308 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9146 %
Double Excitation Contribution : 6.0854 %
||T1||/||T2|| : 3.9285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.945891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.066067 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.085531 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.086630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049337
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4151974925 11.2980984910
2 0.5978933028 16.2695043777
3 0.6331374732 17.2285470410
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.970137289574240
@@ 3 2 -108.787441479305897
@@ 3 3 -108.752197308856665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9950 %
Double Excitation Contribution (+/-): 0.2415 % / 1.7635 %
||T1||/||T2|| : 6.9910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.956098 |
| 7 5 | 2 1 | 67 | | -0.232217 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.038856 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071100 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030744 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8899 %
Double Excitation Contribution (+/-): 0.2709 % / 0.8392 %
||T1||/||T2|| : 9.4381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.913897 |
| 3 1 | 1 2 | 16 | | -0.335047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.021745 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6811 %
Double Excitation Contribution (+/-): 0.3250 % / 1.9938 %
||T1||/||T2|| : 6.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.316367 |
| 3 1 | 1 2 | 16 | | 0.926270 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | 0.031348 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047871 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.040460 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.042601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030456
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6766925528 18.4137410466
2 0.6832705342 18.5927370243
3 0.8087837519 22.0081254144
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.708642229244134
@@ 4 2 -108.702064247901916
@@ 4 3 -108.576551030207071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0525 %
Double Excitation Contribution : 5.9475 %
||T1||/||T2|| : 3.9767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.681971 |
| 3 2 | 1 1 | 17 | | 0.681971 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.061295 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.049009 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.061295 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.049009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193961
Printed all double excitations greater than 0.048775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1336 %
Double Excitation Contribution : 4.8664 %
||T1||/||T2|| : 4.4214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.686116 |
| 3 2 | 1 1 | 17 | | -0.686116 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.009377 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010406 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010406 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009377 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013831 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.009578 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.008842 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.009025 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013831 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.009578 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.009025 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025690 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.012937 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.028325 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.011097 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013831 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.009025 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.009578 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | 0.008842 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.013831 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.009025 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.009578 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.016324 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016324 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016324 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | 0.016324 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | 0.029332 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025690 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.028325 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.012937 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.011097 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.029332 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | -0.010207 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.035550 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.011858 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.013333 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.035550 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.016577 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.027529 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.019434 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.018063 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.025636 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.018097 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | 0.010207 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.035550 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.016577 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.027529 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.019434 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.035550 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.011858 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.013333 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.018063 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.025636 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.018097 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014085 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009898 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016306 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009081 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.031194 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.012421 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014085 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009898 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010784 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016306 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009081 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.031194 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.012421 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010784 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010553 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010553 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.039950 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.018996 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.038803 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014524 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013247 |
| 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | 0.009563 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.010449 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010435 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.039950 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.021894 |
| 4 5 5 1 | 3 6 1 2 | 51 34 | 21397 | -0.008859 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.035906 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014524 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012263 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.010449 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.039950 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.021894 |
| 8 6 1 2 | 3 12 1 1 | 3 68 | 23253 | 0.008859 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.035906 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014524 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012263 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.039950 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.018996 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.038803 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014524 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013247 |
| 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.009563 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195073
Printed all double excitations greater than 0.008824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0978 %
Double Excitation Contribution : 96.9022 %
||T1||/||T2|| : 0.1788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | -0.169240 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.364667 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.855655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.035201
Printed all double excitations greater than 0.196878
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6716237150 18.2758109526
2 0.6825758802 18.5738345283
3 0.7482589435 20.3611616014
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.713711067086308
@@ 4 2 -108.702758901867838
@@ 4 3 -108.637075838509986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5227 %
Double Excitation Contribution (+/-): 0.2144 % / 1.2629 %
||T1||/||T2|| : 8.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.697424 |
| 3 2 | 1 1 | 17 | | 0.697424 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.035500 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.024710 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.035500 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.024710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2787 %
Double Excitation Contribution (+/-): 0.2340 % / 1.4873 %
||T1||/||T2|| : 7.5562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.697349 |
| 3 2 | 1 1 | 17 | | -0.697349 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.040472 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.027330 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.040472 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.027330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2899 %
Double Excitation Contribution (+/-): 0.1123 % / 96.5977 %
||T1||/||T2|| : 0.1844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.125174 |
| 3 2 | 1 1 | 17 | | 0.125174 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.463193 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.441852 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.441852 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.463193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.036276
Printed all double excitations greater than 0.196683
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3764874387 10.2447443455
2 0.5628751056 15.3166107620
3 0.6046532609 16.4534521969
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.008847343326593
@@ 5 2 -108.822459676410915
@@ 5 3 -108.780681521131655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3867 %
Double Excitation Contribution : 3.6133 %
||T1||/||T2|| : 5.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.676839 |
| 7 3 | 1 1 | 73 | | 0.676839 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.055968 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.039693 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.055968 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.039693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9854 %
Double Excitation Contribution : 4.0146 %
||T1||/||T2|| : 4.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.339930 |
| 5 1 | 1 2 | 29 | | 0.220215 |
| 6 2 | 1 1 | 57 | | 0.609453 |
| 7 3 | 1 1 | 73 | | 0.609453 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047552 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2360 %
Double Excitation Contribution : 5.7640 %
||T1||/||T2|| : 4.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.920547 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.049506 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.063979 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.086128 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.086128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.194150
Printed all double excitations greater than 0.048017
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2744793460 7.4689629412
2 0.3199924542 8.7074376159
3 0.5791490531 15.7594473988
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.110855436075141
@@ 5 2 -109.065342327842870
@@ 5 3 -108.806185728953693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4103 %
Double Excitation Contribution (+/-): 0.1559 % / 0.4338 %
||T1||/||T2|| : 12.9838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.673505 |
| 7 3 | 1 1 | 73 | | 0.673505 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003605 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003491 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003605 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003491 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009235 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005147 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006511 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004426 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003548 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004282 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003327 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003159 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005391 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003215 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003327 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003159 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005391 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003215 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006511 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009237 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004265 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004426 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006039 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005367 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003625 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003211 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005577 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009235 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005147 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003548 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004282 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003142 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003213 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003142 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003213 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003579 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003776 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004138 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003141 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007260 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003362 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004098 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007260 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004098 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008961 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004860 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004234 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008961 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004860 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004234 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003141 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004811 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003877 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003981 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003442 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003879 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007500 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003743 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004414 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003116 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003488 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010372 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004163 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009464 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003116 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006452 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009464 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003116 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006452 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006277 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003668 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004032 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003579 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003776 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004138 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008961 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004860 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003141 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004098 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003442 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003879 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007260 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003362 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004098 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004234 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003141 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008961 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004860 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004234 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004811 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003877 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003981 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007260 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009464 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003116 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006452 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004414 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003116 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006277 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003668 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003488 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010372 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004163 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009464 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003116 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006452 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007500 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003743 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004032 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003327 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003327 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009237 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004265 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005577 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006039 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005367 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003625 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.003072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3603 %
Double Excitation Contribution (+/-): 0.1029 % / 0.5368 %
||T1||/||T2|| : 12.4629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.679023 |
| 7 3 | 1 1 | 73 | | -0.679023 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003734 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003442 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003734 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003442 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009171 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004903 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004179 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012160 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006045 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007311 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004387 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008485 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003583 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006967 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003981 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004761 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004022 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003559 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003913 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005112 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003252 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003275 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003252 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005112 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003275 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004226 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004179 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003466 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012160 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004259 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006045 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008485 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003583 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006967 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004761 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004022 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003559 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003913 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007311 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009171 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004903 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004387 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003981 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003713 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003727 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004250 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007167 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003421 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004084 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009165 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005139 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004263 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004159 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003451 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004695 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004060 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004160 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003979 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003877 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007952 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003847 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004449 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005228 |
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003346 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003856 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010734 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004203 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009330 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006394 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003243 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004016 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003713 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003727 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004250 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004159 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003451 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003979 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003877 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007167 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003421 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004084 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009165 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005139 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004263 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004695 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004060 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004160 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003243 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004449 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005228 |
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003346 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003856 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010734 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004203 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009330 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006394 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.007952 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003847 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004016 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004240 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004931 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003546 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004309 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004780 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005591 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003873 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005667 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004073 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004240 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004931 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003546 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004309 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004226 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004780 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003466 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004259 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005591 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003873 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005667 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4203 %
Double Excitation Contribution (+/-): 0.3163 % / 1.2634 %
||T1||/||T2|| : 7.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.208758 |
| 5 1 | 1 2 | 29 | | 0.945513 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.040195 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.040195 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.025302 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.025302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025138
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3412478476 9.2858262928
2 0.6599729395 17.9587772243
3 0.7574332404 20.6108069188
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.044086934423277
@@ 6 2 -108.725361842579261
@@ 6 3 -108.627901541623942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1772 %
Double Excitation Contribution : 5.8228 %
||T1||/||T2|| : 4.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.945238 |
| 6 1 | 2 2 | 18 | | -0.202735 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.134874 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.084454 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.048649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194090
Printed all double excitations greater than 0.048261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5252 %
Double Excitation Contribution : 4.4748 %
||T1||/||T2|| : 4.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.966807 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.050757 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.045387 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058064 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.044514 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043298 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.051493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4336 %
Double Excitation Contribution : 7.5664 %
||T1||/||T2|| : 3.4952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.839144 |
| 6 1 | 2 2 | 18 | | 0.447776 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.060348 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.082559 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.096675 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.070192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192285
Printed all double excitations greater than 0.055014
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2930587275 7.9745336302
2 0.6494026871 17.6711460258
3 0.7417673908 20.1845174647
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.092276054552144
@@ 6 2 -108.735932094951067
@@ 6 3 -108.643567391285998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7223 %
Double Excitation Contribution (+/-): 0.2432 % / 1.0346 %
||T1||/||T2|| : 8.7899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.962638 |
| 6 1 | 2 2 | 18 | | -0.231896 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029454 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048238 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7047 %
Double Excitation Contribution (+/-): 0.2698 % / 1.0256 %
||T1||/||T2|| : 8.7293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.969297 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024122 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.025088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5347 %
Double Excitation Contribution (+/-): 0.2161 % / 2.2492 %
||T1||/||T2|| : 6.2900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.794149 |
| 6 1 | 2 2 | 18 | | 0.546634 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033606 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.036225 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.035899 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.042440 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.059520 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.041237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197519
Printed all double excitations greater than 0.031402
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3412478476 9.2858262928
2 0.6599729395 17.9587772243
3 0.7574332404 20.6108069188
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.044086934423277
@@ 7 2 -108.725361842579261
@@ 7 3 -108.627901541624013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1772 %
Double Excitation Contribution : 5.8228 %
||T1||/||T2|| : 4.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.945238 |
| 7 1 | 2 2 | 18 | | -0.202735 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.084454 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.134874 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.048649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194090
Printed all double excitations greater than 0.048261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5252 %
Double Excitation Contribution : 4.4748 %
||T1||/||T2|| : 4.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.966807 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.050757 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.044514 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043298 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.045387 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.051493 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4336 %
Double Excitation Contribution : 7.5664 %
||T1||/||T2|| : 3.4952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.839144 |
| 7 1 | 2 2 | 18 | | 0.447776 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.060348 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.096675 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.082559 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.070192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192285
Printed all double excitations greater than 0.055014
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2930587275 7.9745336302
2 0.6494026871 17.6711460258
3 0.7417673908 20.1845174647
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.092276054552158
@@ 7 2 -108.735932094951082
@@ 7 3 -108.643567391286069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7223 %
Double Excitation Contribution (+/-): 0.2432 % / 1.0346 %
||T1||/||T2|| : 8.7899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.962638 |
| 7 1 | 2 2 | 18 | | -0.231896 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026450 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048238 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7047 %
Double Excitation Contribution (+/-): 0.2698 % / 1.0256 %
||T1||/||T2|| : 8.7293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.969297 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024122 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.025088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5347 %
Double Excitation Contribution (+/-): 0.2161 % / 2.2492 %
||T1||/||T2|| : 6.2900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.794149 |
| 7 1 | 2 2 | 18 | | 0.546634 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033606 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.042440 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.036225 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.035899 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.041237 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.059520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197519
Printed all double excitations greater than 0.031402
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3598820789 9.7928895185
2 0.3764876861 10.2447510765
3 0.8268136264 22.4987432572
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.025452703185650
@@ 8 2 -109.008847095969273
@@ 8 3 -108.558521155688311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4336 %
Double Excitation Contribution : 2.5664 %
||T1||/||T2|| : 6.1615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.677465 |
| 7 2 | 1 1 | 17 | | 0.677465 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007380 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007380 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006587 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006587 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009832 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007137 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.008898 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.017356 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012748 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011569 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010930 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007805 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008288 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007235 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008183 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.010102 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019396 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012419 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010930 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010201 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011470 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008224 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011220 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008252 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.017356 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012748 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011569 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010930 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007805 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011470 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008224 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008288 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007235 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008183 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011221 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008252 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009832 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007137 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.008898 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.010102 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019396 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012419 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010930 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010201 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007633 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007222 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008445 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018135 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010125 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008184 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.014621 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008184 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008318 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018135 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010125 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008318 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008885 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008273 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008476 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.014621 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010475 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006681 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010475 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006681 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019328 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019328 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013002 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013002 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008663 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007633 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007222 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008445 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.014621 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008184 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.014621 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008184 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018135 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010125 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008318 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018135 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010125 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008318 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008885 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008273 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008476 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019328 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010475 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006681 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010475 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006681 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019328 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013002 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013002 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008663 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009832 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007137 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010930 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010011 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010517 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008652 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013117 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008721 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007083 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.007367 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.008898 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010930 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007616 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008957 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011470 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.010253 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006686 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008027 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008224 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017165 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010184 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009832 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007137 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010930 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007616 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017165 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008721 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010184 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008652 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.007367 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.008898 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010930 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010011 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008957 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011470 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.010253 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006686 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008027 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008224 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010517 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013117 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.006408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3867 %
Double Excitation Contribution : 3.6133 %
||T1||/||T2|| : 5.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.676835 |
| 7 2 | 1 1 | 17 | | 0.676835 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055961 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.039698 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055961 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.039698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4339 %
Double Excitation Contribution : 6.5661 %
||T1||/||T2|| : 3.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.663480 |
| 7 2 | 2 1 | 18 | | 0.663266 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.058824 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.058810 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.065437 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.054911 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.054926 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.065452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.193322
Printed all double excitations greater than 0.051249
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3199923430 8.7074345889
2 0.3537873141 9.6270425324
3 0.8195160055 22.3001648905
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.065342439082428
@@ 8 2 -109.031547467962938
@@ 8 3 -108.565818776606619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3603 %
Double Excitation Contribution (+/-): 0.1029 % / 0.5368 %
||T1||/||T2|| : 12.4631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.679019 |
| 7 2 | 1 1 | 17 | | 0.679019 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003734 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003734 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003443 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003443 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004986 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006064 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004545 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003249 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005224 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004218 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008363 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007460 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006404 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004354 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004986 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006064 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004545 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003249 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005224 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004218 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004230 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008363 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003465 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007460 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004259 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006404 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004354 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003712 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003727 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004249 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009166 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005140 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004084 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.003983 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003873 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003421 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004263 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004159 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003451 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004694 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004059 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004161 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007165 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007950 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003846 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004449 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005228 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003346 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003243 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.003856 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010734 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004204 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003873 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009330 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006393 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004016 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003712 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003727 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004249 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003421 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007165 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004084 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004159 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003451 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009166 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005140 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004263 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004694 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004059 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004161 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.003983 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003873 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009330 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004449 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005228 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003346 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.003856 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010734 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004204 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003243 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003873 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006393 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007950 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003846 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004016 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004240 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004932 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003546 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003515 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004645 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006120 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004088 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003457 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003251 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004309 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005591 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003503 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004385 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005668 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005114 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003275 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003981 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004072 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005585 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006152 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004240 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004932 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003546 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004259 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005591 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003503 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005585 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006152 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004088 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003251 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004309 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003515 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004385 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005668 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005114 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003275 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003981 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004072 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004230 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003465 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004645 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006120 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9800 %
Double Excitation Contribution (+/-): 0.1268 % / 0.8933 %
||T1||/||T2|| : 9.8507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.682349 |
| 7 2 | 1 1 | 17 | | -0.682349 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028169 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1776 %
Double Excitation Contribution (+/-): 0.2362 % / 1.5862 %
||T1||/||T2|| : 7.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.671848 |
| 7 2 | 2 1 | 18 | | 0.671815 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.027727 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.027728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.026999
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3853347820574982
Iter. 1: Coupled cluster CC3 energy : -109.4088776300772281
Iter. 2: Coupled cluster CC3 energy : -109.4066689190194239
Iter. 3: Coupled cluster CC3 energy : -109.4073721587306096
Iter. 4: Coupled cluster CC3 energy : -109.4074275245978214
Iter. 5: Coupled cluster CC3 energy : -109.4074356710479634
Iter. 6: Coupled cluster CC3 energy : -109.4074409486318444
Iter. 7: Coupled cluster CC3 energy : -109.4074433467494600
Iter. 8: Coupled cluster CC3 energy : -109.4074435967160781
Iter. 9: Coupled cluster CC3 energy : -109.4074436860953625
Iter. 10: Coupled cluster CC3 energy : -109.4074437059087188
Iter. 11: Coupled cluster CC3 energy : -109.4074437213593001
Iter. 12: Coupled cluster CC3 energy : -109.4074437224477094
CC3 energy converged to within 0.10D-07 is -109.407443722448
Final 2-norm of the CC vector function: 4.09115282D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9881250998
Total RSTAR energy: -109.3853347821
Total CC3 energy: -109.4074437224
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.676693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5811936153 15.8150827672
2 0.6471390250 17.6095486463
3 0.6648070469 18.0903199786
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.826250107115442
@@ 1 2 -108.760304697456633
@@ 1 3 -108.742636675549875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2383 %
Double Excitation Contribution : 8.7617 %
||T1||/||T2|| : 3.2270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.936584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067203 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.063172 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.063172 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107710 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.191037
Printed all double excitations greater than 0.059200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5641 %
Double Excitation Contribution : 67.4359 %
||T1||/||T2|| : 0.6949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.320431 |
| 2 2 | 1 1 | 55 | | -0.285224 |
| 3 3 | 1 1 | 70 | | -0.285224 |
| 5 5 | 1 1 | 85 | | 0.215874 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.277134 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.169074 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.277134 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.169074 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.576996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.114130
Printed all double excitations greater than 0.164239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7301 %
Double Excitation Contribution : 7.2699 %
||T1||/||T2|| : 3.5715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.677106 |
| 3 3 | 1 1 | 70 | | -0.677106 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.080714 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.087664 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.080714 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.087664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.192593
Printed all double excitations greater than 0.053926
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= 0.664807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581224 15.815896
2 0.647388 17.616337
3 0.664879 18.092273
Converged root to diff. -0.000072 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.742564919218367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2526 %
Double Excitation Contribution : 8.7474 %
||T1||/||T2|| : 3.2299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.936665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067134 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.063126 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.063126 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107635 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9111 %
Double Excitation Contribution : 67.0889 %
||T1||/||T2|| : 0.7004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.322639 |
| 2 2 | 1 1 | 55 | | -0.286660 |
| 3 3 | 1 1 | 70 | | -0.286660 |
| 5 5 | 1 1 | 85 | | 0.217118 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.276325 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.168777 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.276325 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.168777 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.575178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.114736
Printed all double excitations greater than 0.163816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7352 %
Double Excitation Contribution : 7.2648 %
||T1||/||T2|| : 3.5728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.677124 |
| 3 3 | 1 1 | 70 | | -0.677124 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.080691 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.087646 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.080691 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.087646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.192598
Printed all double excitations greater than 0.053907
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= 0.647388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581260 15.816896
2 0.647741 17.625937
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= 0.647741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581260 15.816892
2 0.647735 17.625779
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.759708232114207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2778 %
Double Excitation Contribution : 8.7222 %
||T1||/||T2|| : 3.2350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.936816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066997 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.063028 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.063028 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107487 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191079
Printed all double excitations greater than 0.059067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4166 %
Double Excitation Contribution : 66.5834 %
||T1||/||T2|| : 0.7084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.325901 |
| 2 2 | 1 1 | 55 | | -0.288687 |
| 3 3 | 1 1 | 70 | | -0.288687 |
| 5 5 | 1 1 | 85 | | 0.218935 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.275184 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.168351 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.275184 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.168351 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.572519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.115614
Printed all double excitations greater than 0.163197
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581414 15.821079
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581414 15.821077
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.826029809518218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3696 %
Double Excitation Contribution : 8.6304 %
||T1||/||T2|| : 3.2538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.937364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066571 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.062705 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.062705 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107005 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191175
Printed all double excitations greater than 0.058755
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.667324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5433762158 14.7860189797
2 0.6499147753 17.6850806535
3 0.6612570090 17.9937185328
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.864067506610041
@@ 1 2 -108.757528947183047
@@ 1 3 -108.746186713472397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9926 %
Double Excitation Contribution (+/-): 0.4753 % / 1.5321 %
||T1||/||T2|| : 6.9869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.955186 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050782 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4223 %
Double Excitation Contribution (+/-): 0.5757 % / 1.0020 %
||T1||/||T2|| : 7.8984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.251941 |
| 2 2 | 1 1 | 55 | | -0.644790 |
| 3 3 | 1 1 | 70 | | -0.644790 |
| 5 5 | 1 1 | 85 | | -0.210908 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032103 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.032004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9182 %
Double Excitation Contribution (+/-): 0.3348 % / 1.7471 %
||T1||/||T2|| : 6.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.809049 |
| 2 2 | 1 1 | 55 | | 0.240728 |
| 3 3 | 1 1 | 70 | | 0.240728 |
| 5 5 | 1 1 | 85 | | -0.437294 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.036915 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.036915 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.034655 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.034655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028857
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= 0.661257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543369 14.785824
2 0.649933 17.685577
3 0.661258 17.993749
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.746185593920487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9926 %
Double Excitation Contribution (+/-): 0.4753 % / 1.5322 %
||T1||/||T2|| : 6.9868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.955198 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050783 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4222 %
Double Excitation Contribution (+/-): 0.5756 % / 1.0022 %
||T1||/||T2|| : 7.8981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.252462 |
| 2 2 | 1 1 | 55 | | -0.644643 |
| 3 3 | 1 1 | 70 | | -0.644643 |
| 5 5 | 1 1 | 85 | | -0.211195 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032095 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.031994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9184 %
Double Excitation Contribution (+/-): 0.3348 % / 1.7468 %
||T1||/||T2|| : 6.8586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.808854 |
| 2 2 | 1 1 | 55 | | 0.241196 |
| 3 3 | 1 1 | 70 | | 0.241196 |
| 5 5 | 1 1 | 85 | | -0.437143 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.036905 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.036905 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.034654 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.034654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028855
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= 0.649933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543407 14.786860
2 0.650003 17.687483
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.757440653629402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9954 %
Double Excitation Contribution (+/-): 0.4745 % / 1.5301 %
||T1||/||T2|| : 6.9918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.955222 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050741 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4243 %
Double Excitation Contribution (+/-): 0.5748 % / 1.0009 %
||T1||/||T2|| : 7.9035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.252465 |
| 2 2 | 1 1 | 55 | | -0.644631 |
| 3 3 | 1 1 | 70 | | -0.644631 |
| 5 5 | 1 1 | 85 | | -0.211239 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032061 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.031974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025105
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543613 14.792466
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543613 14.792472
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.863830369132884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0157 %
Double Excitation Contribution (+/-): 0.4695 % / 1.5148 %
||T1||/||T2|| : 7.0281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.955424 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050412 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028173
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.639405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4889463231 13.3049062555
2 0.6059872473 16.4897518139
3 0.6330680644 17.2266583314
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.918497399363474
@@ 2 2 -108.801456475101261
@@ 2 3 -108.774375658048896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3766 %
Double Excitation Contribution : 23.6234 %
||T1||/||T2|| : 1.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.849837 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.177285 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.334901 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.166636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.174787
Printed all double excitations greater than 0.097208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9228 %
Double Excitation Contribution : 5.0772 %
||T1||/||T2|| : 4.3239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.959915 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.076749 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056369 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.045856 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4446 %
Double Excitation Contribution : 8.5554 %
||T1||/||T2|| : 3.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.941101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081195 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.071553 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.101457 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.099066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191253
Printed all double excitations greater than 0.058499
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= 0.633068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488982 13.305868
2 0.606023 16.490716
3 0.633084 17.227096
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.774359589321747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3997 %
Double Excitation Contribution : 23.6003 %
||T1||/||T2|| : 1.7992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.849972 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.177166 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.334715 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.166548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.174814
Printed all double excitations greater than 0.097160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9228 %
Double Excitation Contribution : 5.0772 %
||T1||/||T2|| : 4.3239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.959895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.076747 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056367 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.045860 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4507 %
Double Excitation Contribution : 8.5493 %
||T1||/||T2|| : 3.2706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.941121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081156 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.071484 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.101417 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.099026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191260
Printed all double excitations greater than 0.058478
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= 0.606023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489136 13.310080
2 0.606202 16.495593
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= 0.606202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489136 13.310054
2 0.606201 16.495566
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.801242791511712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5183 %
Double Excitation Contribution : 23.4817 %
||T1||/||T2|| : 1.8052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.850657 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.176642 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.333718 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.165949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.174950
Printed all double excitations greater than 0.096916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9362 %
Double Excitation Contribution : 5.0638 %
||T1||/||T2|| : 4.3299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.959958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.076598 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056230 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.045772 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045006
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489766 13.327221
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489763 13.327137
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.917680417882224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9928 %
Double Excitation Contribution : 23.0072 %
||T1||/||T2|| : 1.8293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.853388 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.174654 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.329763 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.163438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.175491
Printed all double excitations greater than 0.095932
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.633137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4125331905 11.2255991454
2 0.5878905578 15.9973158423
3 0.6193233903 16.8526467236
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.994910531973574
@@ 2 2 -108.819553164627067
@@ 2 3 -108.788120332151692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution (+/-): 0.3158 % / 2.6931 %
||T1||/||T2|| : 5.6776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.950963 |
| 6 5 | 2 1 | 67 | | -0.232193 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037855 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.097099 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.045379 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.054717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5608 %
Double Excitation Contribution (+/-): 0.3439 % / 1.0953 %
||T1||/||T2|| : 8.2753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.934201 |
| 2 1 | 1 2 | 16 | | -0.267754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027490 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9333 %
Double Excitation Contribution (+/-): 2.3797 % / 12.6869 %
||T1||/||T2|| : 2.3743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.257131 |
| 2 1 | 1 2 | 16 | | 0.875436 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.132305 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.223168 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.193966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.184319
Printed all double excitations greater than 0.077632
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= 0.619323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412563 11.226414
2 0.587969 15.999450
3 0.619498 16.857409
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= 0.619498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412563 11.226422
2 0.587968 15.999433
3 0.619498 16.857399
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.787945697251942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9969 %
Double Excitation Contribution (+/-): 0.3152 % / 2.6878 %
||T1||/||T2|| : 5.6832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.950996 |
| 6 5 | 2 1 | 67 | | -0.232181 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037796 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.096972 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.045333 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.054637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5625 %
Double Excitation Contribution (+/-): 0.3436 % / 1.0940 %
||T1||/||T2|| : 8.2803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.934055 |
| 2 1 | 1 2 | 16 | | -0.268300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027461 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2723 %
Double Excitation Contribution (+/-): 2.3140 % / 12.4138 %
||T1||/||T2|| : 2.4062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.257873 |
| 2 1 | 1 2 | 16 | | 0.877137 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.130113 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.220359 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.191263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.184686
Printed all double excitations greater than 0.076753
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= 0.587968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412637 11.228421
2 0.588145 16.004239
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= 0.588145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412637 11.228429
2 0.588144 16.004222
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.819299356904651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0113 %
Double Excitation Contribution (+/-): 0.3143 % / 2.6744 %
||T1||/||T2|| : 5.6973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.951079 |
| 6 5 | 2 1 | 67 | | -0.232144 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037706 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.096625 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.045215 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.054419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5675 %
Double Excitation Contribution (+/-): 0.3427 % / 1.0898 %
||T1||/||T2|| : 8.2949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.933797 |
| 2 1 | 1 2 | 16 | | -0.269295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027398 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023938
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413027 11.239047
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413028 11.239061
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.994415821915382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0828 %
Double Excitation Contribution (+/-): 0.3099 % / 2.6073 %
||T1||/||T2|| : 5.7688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.951498 |
| 6 5 | 2 1 | 67 | | -0.231944 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037296 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.094898 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.044712 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.053221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034160
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.639405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4889463231 13.3049062555
2 0.6059872473 16.4897518139
3 0.6330680644 17.2266583314
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.918497399363460
@@ 3 2 -108.801456475101276
@@ 3 3 -108.774375658048555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3766 %
Double Excitation Contribution : 23.6234 %
||T1||/||T2|| : 1.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.849837 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.334901 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.177285 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.166636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.174787
Printed all double excitations greater than 0.097208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9228 %
Double Excitation Contribution : 5.0772 %
||T1||/||T2|| : 4.3239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.959915 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056369 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.076749 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.045856 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4446 %
Double Excitation Contribution : 8.5554 %
||T1||/||T2|| : 3.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.941101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081195 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.071553 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.099066 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.101457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191253
Printed all double excitations greater than 0.058499
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= 0.633068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488982 13.305868
2 0.606023 16.490716
3 0.633084 17.227096
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.774359589321406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3997 %
Double Excitation Contribution : 23.6003 %
||T1||/||T2|| : 1.7992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.849972 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.334715 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.177166 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.166548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.174814
Printed all double excitations greater than 0.097160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9228 %
Double Excitation Contribution : 5.0772 %
||T1||/||T2|| : 4.3239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.959895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056367 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.076747 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.045860 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4507 %
Double Excitation Contribution : 8.5493 %
||T1||/||T2|| : 3.2706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.941121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081156 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.071484 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.099026 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.101417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191260
Printed all double excitations greater than 0.058478
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= 0.606023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489136 13.310080
2 0.606202 16.495593
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= 0.606202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489136 13.310054
2 0.606201 16.495566
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.801242791511697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5183 %
Double Excitation Contribution : 23.4817 %
||T1||/||T2|| : 1.8052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.850657 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.333718 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.176642 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.165949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.174950
Printed all double excitations greater than 0.096916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9362 %
Double Excitation Contribution : 5.0638 %
||T1||/||T2|| : 4.3299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.959958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056230 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.076598 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.045772 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045006
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489766 13.327221
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489763 13.327137
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.917680417882224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9928 %
Double Excitation Contribution : 23.0072 %
||T1||/||T2|| : 1.8293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.853388 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.329763 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.174654 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.163438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.175491
Printed all double excitations greater than 0.095932
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.633137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4125331905 11.2255991454
2 0.5878905578 15.9973158423
3 0.6193233903 16.8526467236
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.994910531973574
@@ 3 2 -108.819553164627038
@@ 3 3 -108.788120332151507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution (+/-): 0.3158 % / 2.6931 %
||T1||/||T2|| : 5.6776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.950963 |
| 7 5 | 2 1 | 67 | | -0.232193 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.045379 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.097099 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037855 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.054717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5608 %
Double Excitation Contribution (+/-): 0.3439 % / 1.0953 %
||T1||/||T2|| : 8.2753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.934201 |
| 3 1 | 1 2 | 16 | | -0.267754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027490 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9333 %
Double Excitation Contribution (+/-): 2.3797 % / 12.6869 %
||T1||/||T2|| : 2.3743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.257131 |
| 3 1 | 1 2 | 16 | | 0.875436 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.223168 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.132305 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.193966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.184319
Printed all double excitations greater than 0.077632
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= 0.619323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412563 11.226414
2 0.587969 15.999450
3 0.619498 16.857409
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= 0.619498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412563 11.226422
2 0.587968 15.999433
3 0.619498 16.857399
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.787945697251743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9969 %
Double Excitation Contribution (+/-): 0.3152 % / 2.6878 %
||T1||/||T2|| : 5.6832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.950996 |
| 7 5 | 2 1 | 67 | | -0.232181 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.045333 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.096972 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037796 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.054637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5625 %
Double Excitation Contribution (+/-): 0.3436 % / 1.0940 %
||T1||/||T2|| : 8.2803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.934055 |
| 3 1 | 1 2 | 16 | | -0.268300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027461 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2723 %
Double Excitation Contribution (+/-): 2.3140 % / 12.4138 %
||T1||/||T2|| : 2.4062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.257873 |
| 3 1 | 1 2 | 16 | | 0.877137 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.220359 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.130113 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.191263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.184686
Printed all double excitations greater than 0.076753
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= 0.587968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412637 11.228421
2 0.588145 16.004239
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= 0.588145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412637 11.228429
2 0.588144 16.004222
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.819299356904637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0113 %
Double Excitation Contribution (+/-): 0.3143 % / 2.6744 %
||T1||/||T2|| : 5.6973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.951079 |
| 7 5 | 2 1 | 67 | | -0.232144 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.045215 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.096625 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037706 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.054419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5675 %
Double Excitation Contribution (+/-): 0.3427 % / 1.0898 %
||T1||/||T2|| : 8.2949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.933797 |
| 3 1 | 1 2 | 16 | | -0.269295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027398 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023938
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413027 11.239047
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413028 11.239061
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.994415821915382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0828 %
Double Excitation Contribution (+/-): 0.3099 % / 2.6073 %
||T1||/||T2|| : 5.7688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.951498 |
| 7 5 | 2 1 | 67 | | -0.231944 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.044712 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.094898 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037296 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.053221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034160
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.808784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6639520832 18.0670552330
2 0.6702907420 18.2395389139
3 0.6891685755 18.7532308929
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.743491639247878
@@ 4 2 -108.737152980411466
@@ 4 3 -108.718275146963890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4399 %
Double Excitation Contribution : 9.5601 %
||T1||/||T2|| : 3.0757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.668676 |
| 3 2 | 1 1 | 17 | | 0.668676 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.079406 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.090454 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.072355 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.072355 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.090454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.190200
Printed all double excitations greater than 0.061839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5159 %
Double Excitation Contribution : 7.4841 %
||T1||/||T2|| : 3.5159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.676634 |
| 3 2 | 1 1 | 17 | | -0.676634 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.067596 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.067596 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.067596 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.067596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192370
Printed all double excitations greater than 0.054714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4780 %
Double Excitation Contribution : 98.5220 %
||T1||/||T2|| : 0.1225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.055961 |
| 3 2 | 1 1 | 17 | | 0.055961 |
| 4 1 | 1 2 | 9 | | -0.085807 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.301090 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.884257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.024314
Printed all double excitations greater than 0.198517
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= 0.689169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.664730 18.088218
2 0.671082 18.261063
3 0.693773 18.878535
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= 0.693773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.664704 18.087528
2 0.671056 18.260355
3 0.693603 18.873905
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= 0.693603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.664705 18.087553
2 0.671057 18.260381
3 0.693610 18.874075
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.713834192043521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7651 %
Double Excitation Contribution : 9.2349 %
||T1||/||T2|| : 3.1350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.669892 |
| 3 2 | 1 1 | 17 | | 0.669892 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.068562 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.089508 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.070522 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.070522 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.089508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.190541
Printed all double excitations greater than 0.060778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6542 %
Double Excitation Contribution : 7.3458 %
||T1||/||T2|| : 3.5515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.677139 |
| 3 2 | 1 1 | 17 | | -0.677139 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.066258 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.066258 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.066258 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.066258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3903 %
Double Excitation Contribution : 98.6097 %
||T1||/||T2|| : 0.1187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.049964 |
| 3 2 | 1 1 | 17 | | 0.049964 |
| 4 1 | 1 2 | 9 | | -0.087928 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.306093 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.883058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.023582
Printed all double excitations greater than 0.198605
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= 0.671057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.664841 18.091256
2 0.671195 18.264145
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= 0.671195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.664841 18.091236
2 0.671194 18.264124
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.736249479133264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8122 %
Double Excitation Contribution : 9.1878 %
||T1||/||T2|| : 3.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.670067 |
| 3 2 | 1 1 | 17 | | 0.670067 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.066872 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.089365 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.070234 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.070234 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.089365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.190591
Printed all double excitations greater than 0.060623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6721 %
Double Excitation Contribution : 7.3279 %
||T1||/||T2|| : 3.5562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.677203 |
| 3 2 | 1 1 | 17 | | -0.677203 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.066097 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.066097 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.066097 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.066097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.192533
Printed all double excitations greater than 0.054140
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.664841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.664875 18.092176
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.742568476182797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8122 %
Double Excitation Contribution : 9.1878 %
||T1||/||T2|| : 3.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.670067 |
| 3 2 | 1 1 | 17 | | 0.670067 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.066872 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.089365 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.070234 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.070234 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.089365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.190591
Printed all double excitations greater than 0.060623
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.748259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6502818282 17.6950686728
2 0.6642703326 18.0757152397
3 0.6656202615 18.1124486739
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.757161894214903
@@ 4 2 -108.743173389845410
@@ 4 3 -108.741823460937354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.4643 %
Double Excitation Contribution (+/-): 0.2140 % / 40.3217 %
||T1||/||T2|| : 1.2112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.541235 |
| 3 2 | 1 1 | 17 | | 0.541235 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.314648 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.260720 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.260720 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.314648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.154226
Printed all double excitations greater than 0.127335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.2976 %
Double Excitation Contribution (+/-): 0.5928 % / 75.1096 %
||T1||/||T2|| : 0.5665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.346623 |
| 3 2 | 1 1 | 17 | | -0.346623 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.238219 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.743029 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | -0.177696 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | -0.177696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.098585
Printed all double excitations greater than 0.174014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9151 %
Double Excitation Contribution (+/-): 0.2621 % / 11.8228 %
||T1||/||T2|| : 2.6972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.659223 |
| 3 2 | 1 1 | 17 | | 0.659223 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.131107 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.171849 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.171849 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.131107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.187526
Printed all double excitations greater than 0.069527
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= 0.665620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651904 17.739200
2 0.666645 18.140335
3 0.667267 18.157271
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= 0.667267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651874 17.738396
2 0.666627 18.139833
3 0.667235 18.156385
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.740208832425893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5352 %
Double Excitation Contribution (+/-): 0.2220 % / 35.2429 %
||T1||/||T2|| : 1.3490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.563933 |
| 3 2 | 1 1 | 17 | | 0.563933 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.295031 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.240897 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.240897 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.295031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.160668
Printed all double excitations greater than 0.119105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8093 %
Double Excitation Contribution (+/-): 0.2558 % / 13.9349 %
||T1||/||T2|| : 2.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.651296 |
| 3 2 | 1 1 | 17 | | 0.651296 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.146616 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.185518 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.185518 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.146616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.185267
Printed all double excitations greater than 0.075341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.1526 %
Double Excitation Contribution (+/-): 0.4627 % / 46.3847 %
||T1||/||T2|| : 1.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.512736 |
| 3 2 | 1 1 | 17 | | -0.512736 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.183216 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.568683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.145812
Printed all double excitations greater than 0.136890
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= 0.666627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651886 17.738709
2 0.666634 18.140028
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.740809934993635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5777 %
Double Excitation Contribution (+/-): 0.2221 % / 35.2002 %
||T1||/||T2|| : 1.3502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.564120 |
| 3 2 | 1 1 | 17 | | 0.564120 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.294863 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.240724 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.240724 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.294863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.160721
Printed all double excitations greater than 0.119033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7890 %
Double Excitation Contribution (+/-): 0.2558 % / 13.9552 %
||T1||/||T2|| : 2.4570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.651220 |
| 3 2 | 1 1 | 17 | | 0.651220 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.146756 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.185646 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.185646 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.146756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.185245
Printed all double excitations greater than 0.075395
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.652158 17.746127
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.652158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.652155 17.746047
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.755288462339806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4642 %
Double Excitation Contribution (+/-): 0.2234 % / 34.3124 %
||T1||/||T2|| : 1.3768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.567994 |
| 3 2 | 1 1 | 17 | | 0.567994 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.291248 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.237154 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.237154 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.291248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.161820
Printed all double excitations greater than 0.117534
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.604653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3696814999 10.0595453304
2 0.5381417422 14.6435817055
3 0.5973018732 16.2534107605
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.037762222500007
@@ 5 2 -108.869301980280923
@@ 5 3 -108.810141849265165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8743 %
Double Excitation Contribution : 4.1257 %
||T1||/||T2|| : 4.8206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.676405 |
| 7 3 | 1 1 | 73 | | 0.676405 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068488 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043916 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068488 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5182 %
Double Excitation Contribution : 4.4818 %
||T1||/||T2|| : 4.6165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.281932 |
| 6 2 | 1 1 | 57 | | 0.634576 |
| 7 3 | 1 1 | 73 | | 0.634576 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057948 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044430 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057948 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4353 %
Double Excitation Contribution : 7.5647 %
||T1||/||T2|| : 3.4956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.933738 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057791 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.079871 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.055165 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.100781 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.100781 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.055403 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.055403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.192287
Printed all double excitations greater than 0.055008
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= 0.597302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369728 10.060823
2 0.538244 14.646371
3 0.597322 16.253965
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.810121471818533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8743 %
Double Excitation Contribution : 4.1257 %
||T1||/||T2|| : 4.8206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.676405 |
| 7 3 | 1 1 | 73 | | 0.676405 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068488 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043916 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068488 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5193 %
Double Excitation Contribution : 4.4807 %
||T1||/||T2|| : 4.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.282021 |
| 6 2 | 1 1 | 57 | | 0.634527 |
| 7 3 | 1 1 | 73 | | 0.634527 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057933 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044418 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057933 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4406 %
Double Excitation Contribution : 7.5594 %
||T1||/||T2|| : 3.4969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.933723 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057767 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.079823 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.055137 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.100741 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.100741 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.055388 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.055388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054989
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= 0.538244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370117 10.071399
2 0.539037 14.667955
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= 0.539037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370112 10.071268
2 0.539028 14.667694
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.868415886108352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8882 %
Double Excitation Contribution : 4.1118 %
||T1||/||T2|| : 4.8291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.676429 |
| 7 3 | 1 1 | 73 | | 0.676429 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068113 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043831 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068113 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195845
Printed all double excitations greater than 0.040555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5254 %
Double Excitation Contribution : 4.4746 %
||T1||/||T2|| : 4.6204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.283729 |
| 6 2 | 1 1 | 57 | | 0.633921 |
| 7 3 | 1 1 | 73 | | 0.633921 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057655 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044315 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057655 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042307
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371125 10.098812
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371119 10.098664
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.036324623873611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9203 %
Double Excitation Contribution : 4.0797 %
||T1||/||T2|| : 4.8489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.676486 |
| 7 3 | 1 1 | 73 | | 0.676486 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067256 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043633 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067256 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040397
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.579149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2746944678 7.4748167027
2 0.3177001525 8.6450609128
3 0.5732138057 15.5979411018
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.132749254682452
@@ 5 2 -109.089743569963503
@@ 5 3 -108.834229916731331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.1668 % / 0.5001 %
||T1||/||T2|| : 12.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.675056 |
| 7 3 | 1 1 | 73 | | 0.675056 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003824 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003533 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003824 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003533 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011110 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005933 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008347 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005284 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004127 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004592 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003510 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003612 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006101 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003487 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003409 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003510 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003487 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003612 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006101 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003409 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008347 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009271 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003625 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005284 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006449 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005626 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003816 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003394 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003273 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005366 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011110 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005933 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004127 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004592 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003688 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004004 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004247 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003327 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008003 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003563 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004155 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008003 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004155 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009668 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005034 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004375 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009668 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005034 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004375 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003327 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005392 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004301 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004149 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003982 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004538 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008578 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004196 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004593 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004246 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011488 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004578 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010155 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003309 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006643 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010155 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003309 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006643 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006629 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003754 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004247 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003688 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004004 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004247 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009668 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005034 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003327 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004155 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003982 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004538 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008003 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003563 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004155 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004375 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003327 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009668 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005034 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004375 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005392 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004301 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004149 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008003 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010155 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003309 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006643 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004593 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006629 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003754 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004246 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011488 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004578 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010155 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003309 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006643 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008578 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004196 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004247 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003510 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003510 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009271 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003625 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005366 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006449 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005626 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003816 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003394 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2919 %
Double Excitation Contribution (+/-): 0.1190 % / 0.5892 %
||T1||/||T2|| : 11.8412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.680341 |
| 7 3 | 1 1 | 73 | | -0.680341 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003908 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003908 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011046 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005703 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012073 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005090 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006974 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005051 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008913 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003510 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.007140 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004283 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004935 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004167 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003793 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004168 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003679 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005748 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004226 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003411 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003429 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004226 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003411 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003679 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005748 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003429 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005908 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003971 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012073 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005170 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005090 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008913 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003510 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.007140 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004935 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004167 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003793 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004168 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006974 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011046 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005703 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005051 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004283 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003805 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003899 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004336 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007853 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003600 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004131 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009811 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005286 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004403 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004379 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003514 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005028 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004434 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004311 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004555 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004441 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008954 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004253 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004607 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005488 |
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003404 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004623 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011844 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004607 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010014 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006580 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004248 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003805 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003899 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004336 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004379 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003514 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004555 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004441 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007853 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003600 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004131 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009811 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005286 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004403 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005028 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004434 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004311 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004607 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005488 |
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003404 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004623 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011844 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004607 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010014 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006580 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008954 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004253 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004248 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004576 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005306 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003650 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004791 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005433 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005689 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004212 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006115 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004206 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004576 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005306 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003650 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004791 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005908 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005433 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003971 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005170 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005689 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004212 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006115 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8946 %
Double Excitation Contribution (+/-): 0.4152 % / 1.6902 %
||T1||/||T2|| : 6.8188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.212229 |
| 5 1 | 1 2 | 29 | | 0.941790 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.029025 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046504 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046504 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.029894 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.029894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029020
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= 0.573214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274709 7.475216
2 0.317724 8.645707
3 0.573225 15.598248
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.834218654700521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.1668 % / 0.5001 %
||T1||/||T2|| : 12.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.675055 |
| 7 3 | 1 1 | 73 | | 0.675055 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003824 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003533 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003824 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003533 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011110 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005933 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008347 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005284 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004126 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004592 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003510 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003612 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006101 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003487 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003409 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003510 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003487 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003612 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006101 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003409 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008347 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009271 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003625 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005284 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006449 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005626 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003816 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003394 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003273 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005366 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011110 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005933 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004126 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004592 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003688 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004004 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004247 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003327 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008003 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003563 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004155 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008003 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004155 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009668 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005034 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004375 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009668 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005034 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004375 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003327 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005392 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004301 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004148 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003982 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004538 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008577 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004195 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004593 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004246 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011488 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004578 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010155 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003309 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006643 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010155 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003309 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006643 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006629 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003754 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004247 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003688 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004004 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004247 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009668 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005034 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003327 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004155 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003982 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004538 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008003 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003563 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004155 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004375 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003327 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009668 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005034 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004375 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005392 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004301 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004148 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008003 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010155 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003309 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006643 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004593 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006629 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003754 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004246 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011488 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004578 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010155 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003309 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006643 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008577 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004195 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004247 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003510 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003510 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009271 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003625 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005366 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006449 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005626 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003816 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003394 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2919 %
Double Excitation Contribution (+/-): 0.1190 % / 0.5892 %
||T1||/||T2|| : 11.8412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.680341 |
| 7 3 | 1 1 | 73 | | -0.680341 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003908 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003908 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011046 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005703 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012073 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005090 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006974 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005051 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008913 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003510 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.007140 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004283 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004935 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004167 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003793 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004168 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003679 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005748 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004226 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003411 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003429 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004226 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003411 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003679 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005748 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003429 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005908 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003971 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012073 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005170 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005090 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008913 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003510 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.007140 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004935 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004167 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003793 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004168 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006974 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011046 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005703 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005051 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004283 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003805 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003899 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004336 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007853 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003600 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004131 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009811 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005286 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004403 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004379 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003514 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005028 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004434 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004311 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004555 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004441 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008954 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004253 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004607 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005488 |
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003404 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004623 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011844 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004607 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010014 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006580 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004248 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003805 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003899 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004336 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004379 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003514 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004555 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004441 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007853 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003600 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004131 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009811 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005286 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004403 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005028 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004434 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004311 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004607 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005488 |
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003404 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004623 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011844 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004607 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010014 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006580 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008954 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004253 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004248 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004576 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005306 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003650 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004791 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005433 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005689 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004212 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006115 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004206 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004576 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005306 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003650 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004791 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005908 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005433 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003971 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005170 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005689 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004212 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006115 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8956 %
Double Excitation Contribution (+/-): 0.4150 % / 1.6893 %
||T1||/||T2|| : 6.8206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.212179 |
| 5 1 | 1 2 | 29 | | 0.941810 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046486 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046486 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.029887 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.029887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029013
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= 0.317724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275430 7.494838
2 0.318781 8.674462
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= 0.318781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275428 7.494779
2 0.318777 8.674367
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.088666579802833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3381 %
Double Excitation Contribution (+/-): 0.1659 % / 0.4960 %
||T1||/||T2|| : 12.2504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.674933 |
| 7 3 | 1 1 | 73 | | 0.674933 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003813 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003533 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003813 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003533 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010997 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005893 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008239 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005242 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004083 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004566 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003501 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003569 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006041 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003411 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003393 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003501 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003411 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003569 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006041 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003393 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008239 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009263 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003651 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005242 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006396 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005600 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003800 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003382 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003258 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005383 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010997 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005893 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004083 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004566 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003684 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003994 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004244 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003321 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007953 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003553 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004154 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007953 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004154 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009630 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005028 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004369 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009630 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005028 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004369 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003321 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005358 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004274 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004137 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003947 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004488 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008494 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004164 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004587 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004187 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011417 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004555 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010118 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003301 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006636 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010118 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003301 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006636 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006606 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003751 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004236 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003684 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003994 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004244 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009630 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005028 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003321 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004154 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003947 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004488 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007953 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003553 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004154 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004369 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003321 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009630 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005028 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004369 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005358 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004274 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004137 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007953 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010118 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003301 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006636 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004587 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006606 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003751 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004187 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011417 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004555 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010118 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003301 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006636 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008494 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004164 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004236 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003501 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003501 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009263 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003651 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005383 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006396 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005600 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003800 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003382 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2963 %
Double Excitation Contribution (+/-): 0.1179 % / 0.5858 %
||T1||/||T2|| : 11.8790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.680254 |
| 7 3 | 1 1 | 73 | | -0.680254 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003902 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003902 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010927 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005660 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012104 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005152 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007016 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005007 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008856 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003520 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.007124 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004252 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004919 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004158 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003775 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004154 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003633 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005691 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004164 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003392 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003417 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004164 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003392 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003633 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005691 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003417 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005799 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003941 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012104 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005118 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005152 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008856 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003520 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.007124 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004919 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004158 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003775 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004154 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007016 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010927 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005660 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005007 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004252 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003802 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003891 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004335 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007802 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003594 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004130 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009770 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005281 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004397 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004369 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003513 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005002 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004408 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004299 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004521 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004399 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008880 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004227 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004602 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005474 |
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003403 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004559 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011777 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004585 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009970 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006571 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004233 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003802 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003891 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004335 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004369 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003513 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004521 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004399 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007802 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003594 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004130 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009770 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005281 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004397 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005002 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004408 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004299 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004602 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005474 |
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003403 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004559 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011777 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004585 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009970 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006571 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008880 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004227 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004233 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004558 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005285 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003646 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004760 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005387 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005685 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004191 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006089 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004201 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004558 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005285 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003646 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004760 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005799 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005387 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003941 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005118 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005685 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004191 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006089 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003355
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275543 7.497915
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275543 7.497909
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.131900638478356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3389 %
Double Excitation Contribution (+/-): 0.1657 % / 0.4954 %
||T1||/||T2|| : 12.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.674928 |
| 7 3 | 1 1 | 73 | | 0.674928 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003811 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003531 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003811 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003531 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010979 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005886 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008221 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005235 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004080 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004561 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003499 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003563 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006032 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003404 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003392 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003499 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003404 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003563 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006032 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003392 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008221 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009261 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003654 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005235 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006383 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005594 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003796 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003379 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003254 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005386 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010979 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005886 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004080 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004561 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003683 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003992 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004244 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003319 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007947 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003552 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004154 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007947 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004154 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009623 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005027 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004369 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009623 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005027 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004369 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003319 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005352 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004271 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004134 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003943 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004482 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008485 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004160 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004586 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004179 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011409 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004552 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010112 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003300 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006634 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010112 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003300 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006634 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006600 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003749 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004233 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003683 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003992 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004244 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009623 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005027 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003319 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004154 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003943 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004482 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007947 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003552 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004154 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004369 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003319 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009623 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005027 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004369 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005352 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004271 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004134 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007947 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010112 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003300 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006634 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004586 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006600 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003749 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004179 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011409 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004552 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010112 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003300 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006634 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008485 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004160 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004233 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003499 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003499 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009261 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003654 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005386 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006383 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005594 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003796 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003379 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.003252
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.757433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3378408842 9.1931181029
2 0.6467700165 17.5995074134
3 0.7510331321 20.4366511118
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.069602838206265
@@ 6 2 -108.760673705985880
@@ 6 3 -108.656410590353332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3953 %
Double Excitation Contribution : 7.6047 %
||T1||/||T2|| : 3.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.936704 |
| 6 1 | 2 2 | 18 | | -0.198535 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.159096 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101330 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192245
Printed all double excitations greater than 0.055153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1541 %
Double Excitation Contribution : 5.8459 %
||T1||/||T2|| : 4.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.960055 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049266 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.058739 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057120 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065567 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055324 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051712 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1876 %
Double Excitation Contribution : 12.8124 %
||T1||/||T2|| : 2.6086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.819226 |
| 6 1 | 2 2 | 18 | | 0.422298 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125329 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.108417 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.129088 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.100978 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.072223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.186749
Printed all double excitations greater than 0.071589
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= 0.751033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337857 9.193565
2 0.646808 17.600545
3 0.751058 20.437327
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.656385746738479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3997 %
Double Excitation Contribution : 7.6003 %
||T1||/||T2|| : 3.4867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.936727 |
| 6 1 | 2 2 | 18 | | -0.198541 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.159041 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101292 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192250
Printed all double excitations greater than 0.055137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1542 %
Double Excitation Contribution : 5.8458 %
||T1||/||T2|| : 4.0133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.960056 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049261 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.058739 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057120 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065566 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055320 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051712 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2066 %
Double Excitation Contribution : 12.7934 %
||T1||/||T2|| : 2.6108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.819346 |
| 6 1 | 2 2 | 18 | | 0.422296 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125144 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.108330 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.128980 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.100870 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.072123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.186769
Printed all double excitations greater than 0.071536
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= 0.646808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338109 9.200402
2 0.647515 17.619781
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= 0.647515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338107 9.200366
2 0.647511 17.619676
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.759932512612039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4739 %
Double Excitation Contribution : 7.5261 %
||T1||/||T2|| : 3.5053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.937115 |
| 6 1 | 2 2 | 18 | | -0.198589 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.158072 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.100588 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192327
Printed all double excitations greater than 0.054867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2136 %
Double Excitation Contribution : 5.7864 %
||T1||/||T2|| : 4.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.960340 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048657 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.058456 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056626 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065254 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054646 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051349 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194127
Printed all double excitations greater than 0.048110
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338819 9.219727
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338818 9.219694
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.068626185758887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6579 %
Double Excitation Contribution : 7.3421 %
||T1||/||T2|| : 3.5525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.938074 |
| 6 1 | 2 2 | 18 | | -0.198721 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.155665 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098870 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.057713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.192518
Printed all double excitations greater than 0.054192
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.741767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2899868444 7.8909434378
2 0.6372953528 17.3416886996
3 0.7335548903 19.9610439590
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.117456878083559
@@ 6 2 -108.770148369671602
@@ 6 3 -108.673888832151064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3823 %
Double Excitation Contribution (+/-): 0.3065 % / 1.3112 %
||T1||/||T2|| : 7.7984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.961479 |
| 6 1 | 2 2 | 18 | | -0.229342 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032770 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057784 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031645 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2577 %
Double Excitation Contribution (+/-): 0.3607 % / 1.3816 %
||T1||/||T2|| : 7.5097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.969658 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028546 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030044 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026554 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031248 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3492 %
Double Excitation Contribution (+/-): 0.4683 % / 5.1825 %
||T1||/||T2|| : 4.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.795773 |
| 6 1 | 2 2 | 18 | | 0.519345 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.098943 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.052530 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.056377 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.082886 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.061472 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.077576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194267
Printed all double excitations greater than 0.047543
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= 0.733555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289996 7.891180
2 0.637328 17.342581
3 0.733597 19.962198
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.673846432277188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3824 %
Double Excitation Contribution (+/-): 0.3064 % / 1.3111 %
||T1||/||T2|| : 7.7988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.961479 |
| 6 1 | 2 2 | 18 | | -0.229346 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032771 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057781 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031642 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2579 %
Double Excitation Contribution (+/-): 0.3607 % / 1.3814 %
||T1||/||T2|| : 7.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.969652 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028546 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030043 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026553 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031247 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3788 %
Double Excitation Contribution (+/-): 0.4647 % / 5.1565 %
||T1||/||T2|| : 4.0975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.795859 |
| 6 1 | 2 2 | 18 | | 0.519486 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.098414 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.052416 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.056337 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.082804 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.061394 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.077118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047418
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= 0.637328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290264 7.898476
2 0.637959 17.359737
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= 0.637959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290263 7.898465
2 0.637956 17.359674
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.769487413313712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3952 %
Double Excitation Contribution (+/-): 0.3042 % / 1.3006 %
||T1||/||T2|| : 7.8302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.961548 |
| 6 1 | 2 2 | 18 | | -0.229348 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032635 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057443 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031442 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2770 %
Double Excitation Contribution (+/-): 0.3570 % / 1.3659 %
||T1||/||T2|| : 7.5524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.969656 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028314 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029710 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026374 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031000 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026253
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291110 7.921496
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291109 7.921482
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.116334598527274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.2978 % / 1.2703 %
||T1||/||T2|| : 7.9227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.961748 |
| 6 1 | 2 2 | 18 | | -0.229346 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032255 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056472 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.757433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3378408842 9.1931181029
2 0.6467700165 17.5995074134
3 0.7510331321 20.4366511118
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.069602838206251
@@ 7 2 -108.760673705985880
@@ 7 3 -108.656410590353033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3953 %
Double Excitation Contribution : 7.6047 %
||T1||/||T2|| : 3.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.936704 |
| 7 1 | 2 2 | 18 | | -0.198535 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101330 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.159096 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192245
Printed all double excitations greater than 0.055153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1541 %
Double Excitation Contribution : 5.8459 %
||T1||/||T2|| : 4.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.960055 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049266 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.058739 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055324 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051712 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057120 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062725 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1876 %
Double Excitation Contribution : 12.8124 %
||T1||/||T2|| : 2.6086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.819226 |
| 7 1 | 2 2 | 18 | | 0.422298 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125329 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.129088 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.108417 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.100978 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.072223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.186749
Printed all double excitations greater than 0.071589
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= 0.751033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337857 9.193565
2 0.646808 17.600545
3 0.751058 20.437327
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.656385746738181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3997 %
Double Excitation Contribution : 7.6003 %
||T1||/||T2|| : 3.4867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.936727 |
| 7 1 | 2 2 | 18 | | -0.198541 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101292 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.159041 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192250
Printed all double excitations greater than 0.055137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1542 %
Double Excitation Contribution : 5.8458 %
||T1||/||T2|| : 4.0133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.960056 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049261 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.058739 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055320 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051712 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057120 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062725 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2066 %
Double Excitation Contribution : 12.7934 %
||T1||/||T2|| : 2.6108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.819346 |
| 7 1 | 2 2 | 18 | | 0.422296 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125144 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.128980 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.108330 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.100870 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.072123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.186769
Printed all double excitations greater than 0.071536
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= 0.646808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338109 9.200402
2 0.647515 17.619781
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= 0.647515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338107 9.200366
2 0.647511 17.619676
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.759932512612039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4739 %
Double Excitation Contribution : 7.5261 %
||T1||/||T2|| : 3.5053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.937115 |
| 7 1 | 2 2 | 18 | | -0.198589 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.100588 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.158072 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192327
Printed all double excitations greater than 0.054867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2136 %
Double Excitation Contribution : 5.7864 %
||T1||/||T2|| : 4.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.960340 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048657 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.058456 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054646 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051349 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056626 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062250 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194127
Printed all double excitations greater than 0.048110
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338819 9.219727
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338818 9.219694
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.068626185758887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6579 %
Double Excitation Contribution : 7.3421 %
||T1||/||T2|| : 3.5525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.938074 |
| 7 1 | 2 2 | 18 | | -0.198721 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098870 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.155665 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.057713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.192518
Printed all double excitations greater than 0.054192
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.741767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2899868444 7.8909434378
2 0.6372953528 17.3416886996
3 0.7335548903 19.9610439590
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.117456878083559
@@ 7 2 -108.770148369671602
@@ 7 3 -108.673888832150809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3823 %
Double Excitation Contribution (+/-): 0.3065 % / 1.3112 %
||T1||/||T2|| : 7.7984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.961479 |
| 7 1 | 2 2 | 18 | | -0.229342 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031645 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057784 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032770 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2577 %
Double Excitation Contribution (+/-): 0.3607 % / 1.3816 %
||T1||/||T2|| : 7.5097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.969658 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030044 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026554 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026915 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028546 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3492 %
Double Excitation Contribution (+/-): 0.4683 % / 5.1825 %
||T1||/||T2|| : 4.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.795773 |
| 7 1 | 2 2 | 18 | | 0.519345 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.098943 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.056377 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.052530 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.061472 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.082886 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.077576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194267
Printed all double excitations greater than 0.047543
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= 0.733555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289996 7.891180
2 0.637328 17.342581
3 0.733597 19.962198
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.673846432276932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3824 %
Double Excitation Contribution (+/-): 0.3064 % / 1.3111 %
||T1||/||T2|| : 7.7988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.961479 |
| 7 1 | 2 2 | 18 | | -0.229346 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031642 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057781 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032771 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2579 %
Double Excitation Contribution (+/-): 0.3607 % / 1.3814 %
||T1||/||T2|| : 7.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.969652 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030043 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026553 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026915 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028546 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3788 %
Double Excitation Contribution (+/-): 0.4647 % / 5.1565 %
||T1||/||T2|| : 4.0975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.795859 |
| 7 1 | 2 2 | 18 | | 0.519486 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.098414 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.056337 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.052416 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.061394 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.082804 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.077118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047418
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= 0.637328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290264 7.898476
2 0.637959 17.359737
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= 0.637959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290263 7.898465
2 0.637956 17.359674
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.769487413313712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3952 %
Double Excitation Contribution (+/-): 0.3042 % / 1.3006 %
||T1||/||T2|| : 7.8302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.961548 |
| 7 1 | 2 2 | 18 | | -0.229348 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031442 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057443 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032635 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2770 %
Double Excitation Contribution (+/-): 0.3570 % / 1.3659 %
||T1||/||T2|| : 7.5524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.969656 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029710 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026374 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026677 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028314 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026253
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291110 7.921496
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291109 7.921482
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.116334598527260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4318 %
Double Excitation Contribution (+/-): 0.2978 % / 1.2703 %
||T1||/||T2|| : 7.9227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.961748 |
| 7 1 | 2 2 | 18 | | -0.229346 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030885 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056472 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.826814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3531483132 9.6096544347
2 0.3680324790 10.0146731881
3 0.8130443328 22.1240617185
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.054295409206887
@@ 8 2 -109.039411243438252
@@ 8 3 -108.594399389686217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2681 %
Double Excitation Contribution : 2.7319 %
||T1||/||T2|| : 5.9670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.678406 |
| 7 2 | 1 1 | 17 | | 0.678406 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007664 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007664 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010398 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007297 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009764 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016897 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012375 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010750 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011101 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007360 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008462 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007281 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008230 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009703 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019832 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011996 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011101 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009982 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012163 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008458 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011399 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008182 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016897 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012375 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010750 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011101 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007360 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012163 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008458 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008462 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007281 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008230 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011399 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008182 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010398 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007297 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009764 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009703 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019832 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011996 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011101 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009982 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007781 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007634 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008604 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019283 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010379 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008257 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016007 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008257 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008541 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019283 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010379 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008541 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009668 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009145 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008925 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.016007 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010904 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006767 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010904 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006767 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020575 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020575 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013316 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013316 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009138 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007781 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007634 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008604 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016007 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008257 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.016007 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008257 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019283 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010379 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008541 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019283 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010379 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008541 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009668 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009145 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008925 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020575 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010904 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006767 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010904 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006767 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020575 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013316 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013316 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009138 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010398 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007297 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011101 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009440 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009597 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008893 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013863 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008845 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007300 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009818 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009764 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.007006 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011101 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006818 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010748 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012163 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011623 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007011 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008578 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008458 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009409 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017054 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010926 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010398 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007297 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011101 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006818 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009409 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017054 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008845 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010926 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008893 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009818 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009764 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.007006 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011101 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009440 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010748 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012163 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011623 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007011 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008578 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008458 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009597 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013863 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.006611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8210 %
Double Excitation Contribution : 4.1790 %
||T1||/||T2|| : 4.7884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.676314 |
| 7 2 | 1 1 | 17 | | 0.676314 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.069971 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.044215 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.069971 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.044215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195776
Printed all double excitations greater than 0.040885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2404 %
Double Excitation Contribution : 9.7596 %
||T1||/||T2|| : 3.0408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.653252 |
| 7 2 | 2 1 | 18 | | 0.653096 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.071072 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.071060 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.085715 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.067313 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.068536 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.068550 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.067332 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.085729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.189990
Printed all double excitations greater than 0.062481
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= 0.813044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353246 9.612324
2 0.368145 10.017741
3 0.813150 22.126948
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= 0.813150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353246 9.612304
2 0.368144 10.017719
3 0.813150 22.126929
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.594294034575199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2687 %
Double Excitation Contribution : 2.7313 %
||T1||/||T2|| : 5.9676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.678405 |
| 7 2 | 1 1 | 17 | | 0.678405 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007663 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007663 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010396 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007297 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009761 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016896 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012381 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010753 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011100 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007365 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008461 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007283 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008229 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009704 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019835 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011998 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011100 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009986 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012161 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008458 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011396 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008181 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016896 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012381 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010753 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011100 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007365 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012161 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008458 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008461 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007283 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008229 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011396 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008181 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010396 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007297 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009761 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009704 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019835 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011998 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011100 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009986 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007781 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007633 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008604 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019279 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010379 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008258 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016003 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008258 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008541 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019279 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010379 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008541 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009666 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009142 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008924 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.016003 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010903 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006766 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010903 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006766 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020572 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020572 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013315 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013315 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009135 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007781 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007633 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008604 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016003 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008258 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.016003 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008258 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019279 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010379 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008541 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019279 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010379 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008541 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009666 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009142 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008924 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020572 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010903 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006766 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010903 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006766 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020572 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013315 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013315 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009135 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010396 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007297 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011100 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009446 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009604 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008891 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013856 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008843 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007298 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009808 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009761 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.007004 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011100 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006825 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010741 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012161 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011613 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007009 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008574 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008458 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009392 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017058 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010921 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010396 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007297 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011100 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006825 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009392 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017058 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008843 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010921 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008891 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009808 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009761 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.007004 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011100 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009446 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010741 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012161 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011613 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007009 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008574 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008458 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009604 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013856 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.006611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8241 %
Double Excitation Contribution : 4.1759 %
||T1||/||T2|| : 4.7903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.676318 |
| 7 2 | 1 1 | 17 | | 0.676318 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.069890 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.044189 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.069890 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.044189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195780
Printed all double excitations greater than 0.040870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2626 %
Double Excitation Contribution : 9.7374 %
||T1||/||T2|| : 3.0446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.653326 |
| 7 2 | 2 1 | 18 | | 0.653177 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.071019 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.071006 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.085581 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.067153 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.068464 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.068478 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.067170 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.085596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.190013
Printed all double excitations greater than 0.062410
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= 0.368144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355893 9.684334
2 0.371136 10.099123
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= 0.371136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355879 9.683951
2 0.371120 10.098688
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.036323756013005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2838 %
Double Excitation Contribution : 2.7162 %
||T1||/||T2|| : 5.9847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.678277 |
| 7 2 | 1 1 | 17 | | 0.678277 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007647 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007647 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010343 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007288 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009657 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016957 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012544 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010899 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011080 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007480 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008443 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007317 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008239 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009765 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019896 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012102 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011080 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010072 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012090 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008437 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011380 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008204 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016957 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012544 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010899 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011080 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007480 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012090 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008437 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008443 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007317 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008239 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011380 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008204 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010343 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007288 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009657 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009765 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019896 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012102 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011080 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010072 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007773 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007599 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008602 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019172 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010367 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008257 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015833 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008257 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008529 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019172 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010367 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008529 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009575 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009041 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008862 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015833 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010872 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006765 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010872 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006765 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020450 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020450 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013296 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013296 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009085 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007773 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007599 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008602 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015833 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008257 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015833 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008257 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019172 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010367 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008529 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019172 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010367 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008529 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009575 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009041 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008862 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020450 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010872 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006765 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010872 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006765 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020450 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013296 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013296 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009085 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010343 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007288 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011080 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009568 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009807 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008853 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013695 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008818 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007267 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009509 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009657 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.006922 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011080 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006976 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010514 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012090 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011381 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006960 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008470 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008437 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.008916 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017158 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010758 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010343 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007288 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011080 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006976 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.008916 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017158 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008818 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010758 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008853 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009509 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009657 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.006922 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011080 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009568 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010514 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012090 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011381 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006960 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008470 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008437 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009807 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013695 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.006592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9207 %
Double Excitation Contribution : 4.0793 %
||T1||/||T2|| : 4.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.676487 |
| 7 2 | 1 1 | 17 | | 0.676487 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067244 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.043636 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067244 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.043636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040395
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355953 9.685966
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.051491009569503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2841 %
Double Excitation Contribution : 2.7159 %
||T1||/||T2|| : 5.9850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.678276 |
| 7 2 | 1 1 | 17 | | 0.678276 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007647 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007647 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010342 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007288 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009657 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016960 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012543 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010900 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011080 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007483 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008443 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007318 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008238 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009768 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019895 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012103 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011080 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010075 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012090 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008437 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011380 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008203 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016960 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012543 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010900 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011080 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007483 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012090 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008437 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008443 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007318 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008238 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011380 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008203 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010342 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007288 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009657 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009768 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019895 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012103 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011080 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010075 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007773 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007598 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008602 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019169 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010366 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008258 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015832 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008258 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008529 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019169 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010366 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008529 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009574 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009038 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008861 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015832 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010871 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006765 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010871 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006765 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020449 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020449 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013297 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013297 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009085 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007773 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007598 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008602 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015832 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008258 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015832 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008258 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019169 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010366 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008529 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019169 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010366 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008529 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009574 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009038 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008861 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020449 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010871 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006765 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010871 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006765 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020449 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013297 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013297 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009085 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010342 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007288 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011080 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009572 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009806 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008852 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013689 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008816 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007266 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009502 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009657 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.006922 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011080 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006980 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010513 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012090 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011374 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006959 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008466 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008437 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.008907 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017157 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010753 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010342 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007288 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011080 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006980 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.008907 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017157 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008816 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010753 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008852 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009502 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009657 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.006922 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011080 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009572 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010513 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012090 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011374 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006959 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008466 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008437 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009806 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013689 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.006592
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.819516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3164894701 8.6121165681
2 0.3456214994 9.4048394111
3 0.7581479137 20.6302541665
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.090954252392194
@@ 8 2 -109.061822223058854
@@ 8 3 -108.649295808790356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2871 %
Double Excitation Contribution (+/-): 0.1202 % / 0.5927 %
||T1||/||T2|| : 11.8013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.680445 |
| 7 2 | 1 1 | 17 | | 0.680445 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003916 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003916 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003452 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003452 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004692 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005916 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004333 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005601 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004354 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008939 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007657 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006430 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004278 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004692 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005916 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004333 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005601 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004354 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006028 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008939 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004003 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007657 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005225 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006430 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004278 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003809 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003908 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004337 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009853 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005291 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004132 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004601 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004487 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003607 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004409 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004390 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003515 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005054 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004461 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004323 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007911 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009036 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004282 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004611 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005501 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003405 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004691 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011911 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004628 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004233 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010061 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006589 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004261 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003809 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003908 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004337 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003607 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007911 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004132 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004390 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003515 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009853 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005291 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004409 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005054 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004461 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004323 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004601 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004487 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010061 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004611 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005501 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003405 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004691 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011911 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004628 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004233 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006589 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009036 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004282 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004261 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004595 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005327 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003653 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004404 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006603 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004237 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003621 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004298 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004826 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003431 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005694 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005100 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006141 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003737 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005816 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003443 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004318 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004212 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007721 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006081 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004595 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005327 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003653 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005225 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005694 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007721 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006081 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004237 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004298 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004826 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003431 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005100 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006141 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003737 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005816 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003443 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004318 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004212 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006028 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004003 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004404 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006603 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.003377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7675 %
Double Excitation Contribution (+/-): 0.1489 % / 1.0836 %
||T1||/||T2|| : 8.9518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.683072 |
| 7 2 | 1 1 | 17 | | -0.683072 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035926 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.022453 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035926 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.022453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9328 %
Double Excitation Contribution (+/-): 0.8361 % / 95.2311 %
||T1||/||T2|| : 0.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.117690 |
| 6 3 | 2 1 | 34 | | -0.044513 |
| 7 2 | 2 1 | 18 | | -0.044523 |
| 8 1 | 1 2 | 9 | | -0.134568 |
| 8 1 | 2 2 | 10 | | -0.046982 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.653279 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.653280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.039663
Printed all double excitations greater than 0.196028
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= 0.758148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316823 8.621196
2 0.346079 9.417294
3 0.760024 20.681300
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= 0.760024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316814 8.620958
2 0.346068 9.416994
3 0.759971 20.679859
Converged root to diff. 0.000053 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.647472850355229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2883 %
Double Excitation Contribution (+/-): 0.1198 % / 0.5919 %
||T1||/||T2|| : 11.8112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.680417 |
| 7 2 | 1 1 | 17 | | 0.680417 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003914 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003914 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003451 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003451 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004694 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005923 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004338 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005594 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004352 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008930 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007659 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006433 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004283 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004694 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005923 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004338 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005594 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004352 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005998 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008930 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003997 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007659 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005211 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006433 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004283 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003808 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003905 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004338 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009842 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005290 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004132 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004600 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004478 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003607 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004407 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004386 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003515 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005047 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004454 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004320 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007899 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009020 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004277 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004609 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005497 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003404 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004675 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011896 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004623 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004228 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010051 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006587 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004257 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003808 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003905 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004338 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003607 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007899 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004132 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004386 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003515 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009842 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005290 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004407 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005047 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004454 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004320 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004600 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004478 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010051 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004609 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005497 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003404 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004675 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011896 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004623 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004228 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006587 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009020 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004277 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004257 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004590 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005322 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003653 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004411 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006583 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004231 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003616 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004283 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004820 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003428 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005693 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005090 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006136 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003724 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005802 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003439 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004308 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004211 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007687 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006086 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004590 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005322 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003653 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005211 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005693 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007687 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006086 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004231 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004283 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004820 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003428 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005090 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006136 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003724 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005802 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003439 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004308 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004211 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005998 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003997 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004411 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006583 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.003375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7730 %
Double Excitation Contribution (+/-): 0.1486 % / 1.0784 %
||T1||/||T2|| : 8.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.683062 |
| 7 2 | 1 1 | 17 | | -0.683062 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035685 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.022399 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035685 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.022399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0032 %
Double Excitation Contribution (+/-): 0.8319 % / 95.1649 %
||T1||/||T2|| : 0.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.118862 |
| 6 3 | 2 1 | 34 | | -0.045839 |
| 7 2 | 2 1 | 18 | | -0.045838 |
| 8 1 | 1 2 | 9 | | -0.135167 |
| 8 1 | 2 2 | 10 | | -0.047027 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.652979 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.652979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.040016
Printed all double excitations greater than 0.195956
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= 0.346068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318677 8.671637
2 0.348633 9.486800
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= 0.348633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318668 8.671403
2 0.348623 9.486509
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.058820930689635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2959 %
Double Excitation Contribution (+/-): 0.1180 % / 0.5861 %
||T1||/||T2|| : 11.8755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.680259 |
| 7 2 | 1 1 | 17 | | 0.680259 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003902 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003902 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004720 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005970 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004366 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005555 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004343 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008868 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007666 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006443 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004305 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004720 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005970 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004366 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005555 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004343 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005812 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008868 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003944 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007666 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005124 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006443 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004305 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003803 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003892 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004335 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009774 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005281 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004129 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004524 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004402 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004398 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004369 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003513 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005005 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004410 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004301 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007805 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008887 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004229 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004603 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005477 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003403 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004566 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011784 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004588 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004193 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009973 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006572 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004235 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003803 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003892 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004335 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007805 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004129 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004369 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003513 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009774 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005281 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004398 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005005 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004410 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004301 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004524 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004402 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009973 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004603 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005477 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003403 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004566 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011784 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004588 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004193 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006572 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008887 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004229 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004235 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004561 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005288 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003647 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004452 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006496 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004207 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003596 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004171 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004762 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003394 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005685 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005011 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006092 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003637 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005696 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003417 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004255 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004201 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007462 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006112 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004561 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005288 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003647 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005124 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005685 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007462 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006112 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004207 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004171 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004762 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003394 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005011 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006092 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003637 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005696 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003417 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004255 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004201 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005812 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003944 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004452 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006496 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8045 %
Double Excitation Contribution (+/-): 0.1463 % / 1.0492 %
||T1||/||T2|| : 9.0911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.683009 |
| 7 2 | 1 1 | 17 | | -0.683009 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.034364 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.022126 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.034364 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.022126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021868
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318768 8.674113
Converged root to diff. -0.000100 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.088675909761307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2959 %
Double Excitation Contribution (+/-): 0.1180 % / 0.5861 %
||T1||/||T2|| : 11.8755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.680259 |
| 7 2 | 1 1 | 17 | | 0.680259 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003902 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003902 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004720 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005970 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004366 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005555 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004343 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008868 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007666 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006443 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004305 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004720 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005970 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004366 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005555 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004343 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005812 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008868 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003944 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007666 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005124 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006443 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004305 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003803 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003892 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004335 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009774 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005281 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004129 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004524 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004402 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004398 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004369 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003513 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005005 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004410 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004301 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007805 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008887 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004229 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004603 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005477 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003403 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004566 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011784 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004588 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004193 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009973 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006572 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004235 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003803 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003892 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004335 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007805 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004129 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004369 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003513 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009774 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005281 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004398 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005005 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004410 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004301 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004524 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004402 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009973 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004603 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005477 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003403 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004566 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011784 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004588 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004193 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006572 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008887 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004229 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004235 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004561 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005288 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003647 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004452 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006496 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004207 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003596 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004171 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004762 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003394 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005685 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005011 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006092 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003637 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005696 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003417 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004255 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004201 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007462 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006112 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004561 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005288 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003647 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005124 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005685 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007462 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006112 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004207 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004171 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004762 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003394 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005011 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006092 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003637 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005696 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003417 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004255 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004201 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005812 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003944 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004452 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006496 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003356
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9881250998
Total MP2 energy: -109.3927174443
Total CC2 energy: -109.4001109366
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5799764 | 15.78196 | 127290.112 | 94.39 |
| ^1Ag | 2 | 0.6794483 | 18.48873 | 149121.671 | 95.80 |
| ^1Ag | 3 | 0.6926392 | 18.84767 | 152016.724 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5433197 | 14.78448 | 119244.896 | 98.30 |
| ^3Ag | 2 | 0.6625108 | 18.02784 | 145404.314 | 98.69 |
| ^3Ag | 3 | 0.6736441 | 18.33079 | 147847.784 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5134264 | 13.97104 | 112684.059 | 92.40 |
| ^1B3u | 2 | 0.6261274 | 17.03779 | 137419.069 | 96.29 |
| ^1B3u | 3 | 0.6356628 | 17.29726 | 139511.853 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4207379 | 11.44886 | 92341.285 | 98.40 |
| ^3B3u | 2 | 0.6044234 | 16.44720 | 132655.604 | 98.81 |
| ^3B3u | 3 | 0.6350143 | 17.27962 | 139369.523 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5134264 | 13.97104 | 112684.059 | 92.40 |
| ^1B2u | 2 | 0.6261274 | 17.03779 | 137419.069 | 96.29 |
| ^1B2u | 3 | 0.6356628 | 17.29726 | 139511.853 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4207379 | 11.44886 | 92341.285 | 98.40 |
| ^3B2u | 2 | 0.6044234 | 16.44720 | 132655.604 | 98.81 |
| ^3B2u | 3 | 0.6350143 | 17.27962 | 139369.523 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6926394 | 18.84768 | 152016.768 | 96.69 |
| ^1B1g | 2 | 0.6977258 | 18.98608 | 153133.112 | 96.90 |
| ^1B1g | 3 | 0.9673806 | 26.32376 | 212315.488 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6857096 | 18.65911 | 150495.851 | 99.08 |
| ^3B1g | 2 | 0.6982320 | 18.99986 | 153244.207 | 98.97 |
| ^3B1g | 3 | 0.9616522 | 26.16789 | 211058.257 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3930757 | 10.69613 | 86270.139 | 97.70 |
| ^1B1u | 2 | 0.5647633 | 15.36799 | 123951.217 | 96.94 |
| ^1B1u | 3 | 0.5926570 | 16.12702 | 130073.184 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2950136 | 8.02773 | 64747.993 | 99.49 |
| ^3B1u | 2 | 0.3356976 | 9.13480 | 73677.101 | 99.46 |
| ^3B1u | 3 | 0.5729200 | 15.58995 | 125741.398 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3425557 | 9.32142 | 75182.294 | 95.19 |
| ^1B2g | 2 | 0.6694145 | 18.21570 | 146919.506 | 96.43 |
| ^1B2g | 3 | 0.7554594 | 20.55709 | 165804.164 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2970278 | 8.08254 | 65190.058 | 98.79 |
| ^3B2g | 2 | 0.6585013 | 17.91873 | 144524.320 | 98.85 |
| ^3B2g | 3 | 0.7470039 | 20.32701 | 163948.395 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3425557 | 9.32142 | 75182.294 | 95.19 |
| ^1B3g | 2 | 0.6694145 | 18.21570 | 146919.506 | 96.43 |
| ^1B3g | 3 | 0.7554594 | 20.55709 | 165804.164 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2970278 | 8.08254 | 65190.058 | 98.79 |
| ^3B3g | 2 | 0.6585013 | 17.91873 | 144524.320 | 98.85 |
| ^3B3g | 3 | 0.7470039 | 20.32701 | 163948.395 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3727500 | 10.14304 | 81809.174 | 98.04 |
| ^1Au | 2 | 0.3930757 | 10.69613 | 86270.143 | 97.70 |
| ^1Au | 3 | 0.8407946 | 22.87918 | 184533.083 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3356974 | 9.13479 | 73677.056 | 99.46 |
| ^3Au | 2 | 0.3718468 | 10.11847 | 81610.939 | 99.29 |
| ^3Au | 3 | 0.8330503 | 22.66845 | 182833.416 | 98.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8201345068
2 ^1Ag -108.7206626060
3 ^1Ag -108.7074717711
1 ^3Ag -108.8567912081
2 ^3Ag -108.7376001302
3 ^3Ag -108.7264668601
1 ^1B3u -108.8866845835
2 ^1B3u -108.7739835829
3 ^1B3u -108.7644481562
1 ^3B3u -108.9793730825
2 ^3B3u -108.7956875271
3 ^3B3u -108.7650966589
1 ^1B2u -108.8866845835
2 ^1B2u -108.7739835829
3 ^1B2u -108.7644481562
1 ^3B2u -108.9793730825
2 ^3B2u -108.7956875271
3 ^3B2u -108.7650966589
1 ^1B1g -108.7074715691
2 ^1B1g -108.7023851336
3 ^1B1g -108.4327303830
1 ^3B1g -108.7144013782
2 ^3B1g -108.7018789486
3 ^3B1g -108.4384587512
1 ^1B1u -109.0070352559
2 ^1B1u -108.8353476313
3 ^1B1u -108.8074538981
1 ^3B1u -109.1050973700
2 ^3B1u -109.0644133602
3 ^3B1u -108.8271909665
1 ^1B2g -109.0575551957
2 ^1B2g -108.7306964047
3 ^1B2g -108.6446515741
1 ^3B2g -109.1030831743
2 ^3B2g -108.7416096744
3 ^3B2g -108.6531070801
1 ^1B3g -109.0575551957
2 ^1B3g -108.7306964047
3 ^1B3g -108.6446515741
1 ^3B3g -109.1030831743
2 ^3B3g -108.7416096744
3 ^3B3g -108.6531070801
1 ^1Au -109.0273609116
2 ^1Au -109.0070352404
3 ^1Au -108.5593163390
1 ^3Au -109.0644135665
2 ^3Au -109.0282641349
3 ^3Au -108.5670605919
Total SCF energy: -108.9881250998
Total RSTAR energy: -109.4001109366
Total CCSD energy: -109.3853347821
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5876802 | 15.99159 | 128980.897 | 93.80 |
| ^1Ag | 2 | 0.6751944 | 18.37298 | 148188.050 | 92.21 |
| ^1Ag | 3 | 0.6766928 | 18.41375 | 148516.897 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5487684 | 14.93275 | 120440.740 | 98.45 |
| ^3Ag | 2 | 0.6588368 | 17.92786 | 144597.969 | 98.76 |
| ^3Ag | 3 | 0.6673237 | 18.15880 | 146460.613 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5003237 | 13.61450 | 109808.352 | 85.81 |
| ^1B3u | 2 | 0.6179425 | 16.81507 | 135622.709 | 95.99 |
| ^1B3u | 3 | 0.6394047 | 17.39909 | 140333.112 | 93.91 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4151975 | 11.29810 | 91125.316 | 97.99 |
| ^3B3u | 2 | 0.5978933 | 16.26950 | 131222.411 | 98.89 |
| ^3B3u | 3 | 0.6331375 | 17.22855 | 138957.612 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5003237 | 13.61450 | 109808.352 | 85.81 |
| ^1B2u | 2 | 0.6179425 | 16.81507 | 135622.709 | 95.99 |
| ^1B2u | 3 | 0.6394047 | 17.39909 | 140333.112 | 93.91 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4151975 | 11.29810 | 91125.316 | 97.99 |
| ^3B2u | 2 | 0.5978933 | 16.26950 | 131222.411 | 98.89 |
| ^3B2u | 3 | 0.6331375 | 17.22855 | 138957.612 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6766926 | 18.41374 | 148516.847 | 94.05 |
| ^1B1g | 2 | 0.6832705 | 18.59274 | 149960.547 | 95.13 |
| ^1B1g | 3 | 0.8087838 | 22.00813 | 177507.514 | 3.10 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6716237 | 18.27581 | 147404.366 | 98.52 |
| ^3B1g | 2 | 0.6825759 | 18.57383 | 149808.088 | 98.28 |
| ^3B1g | 3 | 0.7482589 | 20.36116 | 164223.854 | 3.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3764874 | 10.24474 | 82629.441 | 96.39 |
| ^1B1u | 2 | 0.5628751 | 15.31661 | 123536.805 | 95.99 |
| ^1B1u | 3 | 0.6046533 | 16.45345 | 132706.050 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2744793 | 7.46896 | 60241.253 | 99.41 |
| ^3B1u | 2 | 0.3199925 | 8.70744 | 70230.225 | 99.36 |
| ^3B1u | 3 | 0.5791491 | 15.75945 | 127108.524 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3412478 | 9.28583 | 74895.245 | 94.18 |
| ^1B2g | 2 | 0.6599729 | 17.95878 | 144847.316 | 95.53 |
| ^1B2g | 3 | 0.7574332 | 20.61081 | 166237.380 | 92.43 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2930587 | 7.97453 | 64318.956 | 98.72 |
| ^3B2g | 2 | 0.6494027 | 17.67115 | 142527.414 | 98.70 |
| ^3B2g | 3 | 0.7417674 | 20.18452 | 162799.123 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3412478 | 9.28583 | 74895.245 | 94.18 |
| ^1B3g | 2 | 0.6599729 | 17.95878 | 144847.316 | 95.53 |
| ^1B3g | 3 | 0.7574332 | 20.61081 | 166237.380 | 92.43 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2930587 | 7.97453 | 64318.956 | 98.72 |
| ^3B3g | 2 | 0.6494027 | 17.67115 | 142527.414 | 98.70 |
| ^3B3g | 3 | 0.7417674 | 20.18452 | 162799.123 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3598821 | 9.79289 | 78984.986 | 97.43 |
| ^1Au | 2 | 0.3764877 | 10.24475 | 82629.495 | 96.39 |
| ^1Au | 3 | 0.8268136 | 22.49874 | 181464.614 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3199923 | 8.70743 | 70230.201 | 99.36 |
| ^3Au | 2 | 0.3537873 | 9.62704 | 77647.340 | 98.98 |
| ^3Au | 3 | 0.8195160 | 22.30016 | 179862.972 | 98.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7976545705
2 ^1Ag -108.7101403409
3 ^1Ag -108.7086420002
1 ^3Ag -108.8365663896
2 ^3Ag -108.7264979519
3 ^3Ag -108.7180111197
1 ^1B3u -108.8850111102
2 ^1B3u -108.7673922468
3 ^1B3u -108.7459300694
1 ^3B3u -108.9701372896
2 ^3B3u -108.7874414793
3 ^3B3u -108.7521973089
1 ^1B2u -108.8850111102
2 ^1B2u -108.7673922468
3 ^1B2u -108.7459300694
1 ^3B2u -108.9701372896
2 ^3B2u -108.7874414793
3 ^3B2u -108.7521973089
1 ^1B1g -108.7086422292
2 ^1B1g -108.7020642479
3 ^1B1g -108.5765510302
1 ^3B1g -108.7137110671
2 ^3B1g -108.7027589019
3 ^3B1g -108.6370758385
1 ^1B1u -109.0088473433
2 ^1B1u -108.8224596764
3 ^1B1u -108.7806815211
1 ^3B1u -109.1108554361
2 ^3B1u -109.0653423278
3 ^3B1u -108.8061857290
1 ^1B2g -109.0440869344
2 ^1B2g -108.7253618426
3 ^1B2g -108.6279015416
1 ^3B2g -109.0922760546
2 ^3B2g -108.7359320950
3 ^3B2g -108.6435673913
1 ^1B3g -109.0440869344
2 ^1B3g -108.7253618426
3 ^1B3g -108.6279015416
1 ^3B3g -109.0922760546
2 ^3B3g -108.7359320950
3 ^3B3g -108.6435673913
1 ^1Au -109.0254527032
2 ^1Au -109.0088470960
3 ^1Au -108.5585211557
1 ^3Au -109.0653424391
2 ^3Au -109.0315474680
3 ^3Au -108.5658187766
Total SCF energy: -108.9881250998
Total RSTAR energy: -109.3853347821
Total CC3 energy: -109.4074437224
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5814139 | 15.82108 | 127605.603 | 91.37 |
| ^1Ag | 2 | 0.6477355 | 17.62578 | 142161.507 | 33.42 |
| ^1Ag | 3 | 0.6648788 | 18.09227 | 145924.029 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5436134 | 14.79247 | 119309.339 | 98.02 |
| ^3Ag | 2 | 0.6500031 | 17.68748 | 142659.183 | 98.42 |
| ^3Ag | 3 | 0.6612581 | 17.99375 | 145129.383 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4897633 | 13.32714 | 107490.620 | 76.99 |
| ^1B3u | 2 | 0.6062009 | 16.49557 | 133045.725 | 94.94 |
| ^1B3u | 3 | 0.6330841 | 17.22710 | 138945.905 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4130279 | 11.23906 | 90649.145 | 97.08 |
| ^3B3u | 2 | 0.5881444 | 16.00422 | 129082.767 | 98.57 |
| ^3B3u | 3 | 0.6194980 | 16.85740 | 135964.099 | 85.27 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4897633 | 13.32714 | 107490.620 | 76.99 |
| ^1B2u | 2 | 0.6062009 | 16.49557 | 133045.725 | 94.94 |
| ^1B2u | 3 | 0.6330841 | 17.22710 | 138945.905 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4130279 | 11.23906 | 90649.145 | 97.08 |
| ^3B2u | 2 | 0.5881444 | 16.00422 | 129082.767 | 98.57 |
| ^3B2u | 3 | 0.6194980 | 16.85740 | 135964.099 | 85.27 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6648752 | 18.09218 | 145923.248 | 90.81 |
| ^1B1g | 2 | 0.6711942 | 18.26412 | 147310.108 | 92.67 |
| ^1B1g | 3 | 0.6936095 | 18.87408 | 152229.695 | 1.39 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6521553 | 17.74605 | 143131.534 | 65.46 |
| ^3B1g | 2 | 0.6666338 | 18.14003 | 146309.203 | 85.79 |
| ^3B1g | 3 | 0.6672349 | 18.15638 | 146441.130 | 53.15 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3711191 | 10.09866 | 81451.227 | 95.92 |
| ^1B1u | 2 | 0.5390278 | 14.66769 | 118302.935 | 95.53 |
| ^1B1u | 3 | 0.5973223 | 16.25397 | 131097.080 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2755431 | 7.49791 | 60474.716 | 99.34 |
| ^3B1u | 2 | 0.3187771 | 8.67437 | 69963.495 | 99.30 |
| ^3B1u | 3 | 0.5732251 | 15.59825 | 125808.359 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3388175 | 9.21969 | 74361.853 | 92.66 |
| ^1B2g | 2 | 0.6475112 | 17.61968 | 142112.283 | 94.21 |
| ^1B2g | 3 | 0.7510580 | 20.43733 | 164838.171 | 87.21 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2911091 | 7.92148 | 63891.067 | 98.43 |
| ^3B2g | 2 | 0.6379563 | 17.35967 | 140015.224 | 98.28 |
| ^3B2g | 3 | 0.7335973 | 19.96220 | 161005.993 | 94.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3388175 | 9.21969 | 74361.853 | 92.66 |
| ^1B3g | 2 | 0.6475112 | 17.61968 | 142112.283 | 94.21 |
| ^1B3g | 3 | 0.7510580 | 20.43733 | 164838.171 | 87.21 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2911091 | 7.92148 | 63891.067 | 98.43 |
| ^3B3g | 2 | 0.6379563 | 17.35967 | 140015.224 | 98.28 |
| ^3B3g | 3 | 0.7335973 | 19.96220 | 161005.993 | 94.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3559527 | 9.68597 | 78122.590 | 97.28 |
| ^1Au | 2 | 0.3711200 | 10.09869 | 81451.417 | 95.92 |
| ^1Au | 3 | 0.8131497 | 22.12693 | 178465.726 | 90.26 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3187678 | 8.67411 | 69961.448 | 99.30 |
| ^3Au | 2 | 0.3486228 | 9.48651 | 76513.858 | 98.80 |
| ^3Au | 3 | 0.7599709 | 20.67986 | 166794.325 | 4.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8260298095
2 ^1Ag -108.7597082321
3 ^1Ag -108.7425649192
1 ^3Ag -108.8638303691
2 ^3Ag -108.7574406536
3 ^3Ag -108.7461855939
1 ^1B3u -108.9176804179
2 ^1B3u -108.8012427915
3 ^1B3u -108.7743595893
1 ^3B3u -108.9944158219
2 ^3B3u -108.8192993569
3 ^3B3u -108.7879456973
1 ^1B2u -108.9176804179
2 ^1B2u -108.8012427915
3 ^1B2u -108.7743595893
1 ^3B2u -108.9944158219
2 ^3B2u -108.8192993569
3 ^3B2u -108.7879456973
1 ^1B1g -108.7425684762
2 ^1B1g -108.7362494791
3 ^1B1g -108.7138341920
1 ^3B1g -108.7552884623
2 ^3B1g -108.7408099350
3 ^3B1g -108.7402088324
1 ^1B1u -109.0363246239
2 ^1B1u -108.8684158861
3 ^1B1u -108.8101214718
1 ^3B1u -109.1319006385
2 ^3B1u -109.0886665798
3 ^3B1u -108.8342186547
1 ^1B2g -109.0686261858
2 ^1B2g -108.7599325126
3 ^1B2g -108.6563857467
1 ^3B2g -109.1163345985
2 ^3B2g -108.7694874133
3 ^3B2g -108.6738464323
1 ^1B3g -109.0686261858
2 ^1B3g -108.7599325126
3 ^1B3g -108.6563857467
1 ^3B3g -109.1163345985
2 ^3B3g -108.7694874133
3 ^3B3g -108.6738464323
1 ^1Au -109.0514910096
2 ^1Au -109.0363237560
3 ^1Au -108.5942940346
1 ^3Au -109.0886759098
2 ^3Au -109.0588209307
3 ^3Au -108.6474728504
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 47613.875 11947.183
Date and time (Linux) : Fri Jan 24 11:04:35 2020
Host name : nazare121
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 hours 13 minutes 39 seconds
Total wall time used in DALTON: 3 hours 19 minutes 9 seconds
Date and time (Linux) : Fri Jan 24 11:04:35 2020
Host name : nazare121
Reference in New Issue Copy Permalink