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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-25.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 23:43:07 2020
Host name : nazare080.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 1.25000000 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 1.2500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
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: 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.253938 0.000000 1.000000 0.000000
IC 12.253938 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41242.17 MHz ( 1.375691 cm-1)
@ Nuclear repulsion energy : 19.600000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.38 seconds
Total CPU time used in HERMIT: 2.57 seconds
Total wall time used in HERMIT: 0.65 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
-15.678883 -1.278400 -0.515244
Huckel EHT eigenvalues for symmetry : 2
-0.611212
Huckel EHT eigenvalues for symmetry : 3
-0.611212
Huckel EHT eigenvalues for symmetry : 5
-15.679149 -0.838869 -0.287055
Huckel EHT eigenvalues for symmetry : 6
-0.406188
Huckel EHT eigenvalues for symmetry : 7
-0.406188
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 23:43:08 2020
Host name : nazare080.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.19 seconds
WALL time used in FORMSUP is 0.19 seconds
@ 1 -108.652156841 2.29D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013331
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.849103204 4.10D-01 -1.97D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007484
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.856637490 8.75D-02 -7.53D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010385
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.857305933 1.89D-02 -6.68D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009741
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.857342100 3.58D-03 -3.62D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009902
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.857343632 4.45D-04 -1.53D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009875
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.857343651 3.60D-05 -1.90D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009878
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.857343651 5.61D-06 -1.26D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009878
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.857343651 7.93D-07 -3.78D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.857343650790 7.93D-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 -15.75161117 -1.32240363 -0.60867446 0.27206398 0.40208691
0.76859451 1.11688124 1.25861893 1.64253395 2.47147905
2.87375902 2.93898836 3.01446968 3.29192404 4.24391274
6.58761890 6.68602484 7.05614185 7.15085274 8.77237408
8.78855088 8.90410399 9.19780237
2 B3u -0.53425622 0.36881370 0.96269644 1.36310251 2.49466163
2.54876137 3.14787821 3.43334216 6.76415103 6.99842513
8.65118397 8.71354821 9.18213105 9.63383229 10.97658637
25.91081101
3 B2u -0.53425622 0.36881370 0.96269644 1.36310251 2.49466163
2.54876137 3.14787821 3.43334216 6.76415103 6.99842513
8.65118397 8.71354821 9.18213105 9.63383229 10.97658637
25.91081101
4 B1g 0.76859451 2.47147905 2.93898836 6.68602484 7.05614185
8.78855088 8.90410399 10.50390320
5 B1u -15.75032837 -0.84699068 0.27389563 0.51569707 0.63804156
1.08299382 1.22046631 1.45729360 2.74706070 3.05453261
3.08525995 3.15504892 3.41839493 4.80428575 5.25625984
6.81970397 7.19913873 7.76208301 8.47041532 8.98495856
9.10644216 9.53936485
6 B2g 0.05868034 0.48086464 1.35132669 1.61557176 2.84403302
3.09066649 3.35302880 4.41081001 7.62755446 8.25745835
8.68145196 8.85008664 9.38329814 10.99257914 15.33711941
26.18858414
7 B3g 0.05868034 0.48086464 1.35132669 1.61557176 2.84403302
3.09066649 3.35302880 4.41081001 7.62755446 8.25745835
8.68145196 8.85008664 9.38329814 10.99257914 15.33711941
26.18858414
8 Au 1.08299382 3.08525995 3.41839493 7.19913873 8.47041532
9.10644216 9.53936485 11.31442794
E(LUMO) : 0.05868034 au (symmetry 7)
- E(HOMO) : -0.53425622 au (symmetry 3)
------------------------------------------
gap : 0.59293657 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.535 0.281
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.857343650790
@ Nuclear repulsion: 19.600000000000
@ Electronic energy: -128.457343650790
@ Final gradient norm: 0.000000792874
Date and time (Linux) : Wed Jan 22 23:43:08 2020
Host name : nazare080.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0083 0.0033 0.0902 0.0090 -0.0000 0.2075
2 N :s 0.0064 0.6345 0.2349 0.0901 0.0234 -0.0000 1.2296
3 N :s 0.0011 0.0079 -0.0200 -0.7884 -0.1544 0.0000 -1.9058
4 N :s -0.0056 -0.0406 0.0323 -0.2218 -0.1083 -0.0000 1.4307
5 N :s -0.0030 -0.0918 0.1699 3.1999 0.2863 -0.0000 3.6787
6 N :pz -0.0096 -0.2337 0.6822 -0.1317 0.1902 0.0000 -0.0110
7 N :pz 0.0054 0.0013 -0.0085 0.1250 -0.7599 0.0000 -0.4337
8 N :pz 0.0052 0.0397 -0.0358 -0.5774 3.4247 -0.0000 1.9718
9 N :pz 0.0023 0.0435 -0.0520 0.1369 -1.6912 0.0000 -0.8091
10 N :dxx -0.0006 0.0005 0.0013 -0.0306 -0.0048 0.0790 -0.0790
11 N :dyy -0.0006 0.0005 0.0013 -0.0306 -0.0048 -0.0790 -0.0790
12 N :dzz -0.0009 0.0037 -0.0022 -0.0287 -0.0025 0.0000 -0.0322
13 N :dxx 0.0012 -0.0060 0.0012 -0.0478 0.0111 -0.3512 -0.0793
14 N :dyy 0.0012 -0.0060 0.0012 -0.0478 0.0111 0.3512 -0.0793
15 N :dzz 0.0029 0.0087 -0.0160 -0.0745 -0.0729 -0.0000 -0.2892
16 N :dxx 0.0003 -0.0007 -0.0094 -0.5851 -0.1428 0.3433 -1.3335
17 N :dyy 0.0003 -0.0007 -0.0094 -0.5851 -0.1428 -0.3433 -1.3335
18 N :dzz 0.0004 0.0108 -0.0209 -0.5953 -0.0564 0.0000 -0.8876
19 N :fxxz -0.0002 -0.0001 0.0001 0.0044 -0.0214 -0.0014 -0.0092
20 N :fyyz -0.0002 -0.0001 0.0001 0.0044 -0.0214 0.0014 -0.0092
21 N :fzzz -0.0003 -0.0013 0.0010 0.0039 -0.0181 0.0000 -0.0076
22 N :fxxz -0.0001 -0.0002 -0.0013 0.0553 -0.3642 0.0001 -0.2027
23 N :fyyz -0.0001 -0.0002 -0.0013 0.0553 -0.3642 -0.0001 -0.2027
24 N :fzzz -0.0003 -0.0038 0.0016 0.0631 -0.3756 0.0000 -0.2232
25 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0021 0.0333 -0.0252
26 N :g500 -0.0003 0.0009 -0.0001 -0.0185 -0.0041 0.0000 -0.0504
27 N :g500 -0.0005 0.0005 0.0003 -0.0176 -0.0059 0.0333 -0.0414
28 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0021 -0.0333 -0.0252
29 N :g500 -0.0005 0.0005 0.0003 -0.0176 -0.0059 -0.0333 -0.0414
Orbital 8 9 10 11 12 13
1 N :s -0.1096 0.0621 0.0000 0.2613 -0.0000 0.3224
2 N :s -0.6787 0.3105 0.0000 0.7323 -0.0000 0.6574
3 N :s 0.8018 -0.6229 -0.0000 -3.5691 0.0000 -3.8679
4 N :s -1.5440 2.4180 -0.0000 5.0264 0.0000 6.6874
5 N :s -0.8904 -0.3171 -0.0000 2.5108 0.0000 1.7947
6 N :pz -0.4690 -0.4451 -0.0000 -0.1907 0.0000 -0.0426
7 N :pz -1.3810 -2.3102 -0.0000 -0.5729 0.0000 0.5117
8 N :pz 6.2630 8.9403 0.0000 3.0828 -0.0000 -2.6967
9 N :pz -1.3240 -0.2077 -0.0000 -0.6711 0.0000 0.5536
10 N :dxx 0.0085 0.0164 -0.0687 -0.1387 0.1780 -0.1022
11 N :dyy 0.0085 0.0164 0.0687 -0.1387 -0.1780 -0.1022
12 N :dzz 0.0750 -0.0992 -0.0000 -0.0298 0.0000 -0.1834
13 N :dxx 0.1516 -0.2216 0.4408 0.0926 -1.2322 -0.5486
14 N :dyy 0.1516 -0.2216 -0.4408 0.0926 1.2322 -0.5486
15 N :dzz -0.1637 0.3089 0.0000 -1.0931 -0.0000 0.2779
16 N :dxx 0.1794 0.1431 -0.1461 -1.2676 0.2555 -0.7903
17 N :dyy 0.1794 0.1431 0.1461 -1.2676 -0.2555 -0.7903
18 N :dzz 0.9774 -0.9788 0.0000 -0.5955 0.0000 -1.4475
19 N :fxxz -0.0384 -0.0516 0.0289 -0.0196 0.0125 0.0268
20 N :fyyz -0.0384 -0.0516 -0.0289 -0.0196 -0.0125 0.0268
21 N :fzzz -0.0280 -0.0609 -0.0000 0.0023 0.0000 0.0087
22 N :fxxz -0.6399 -1.0683 -0.3017 -0.3657 -0.1113 0.3132
23 N :fyyz -0.6399 -1.0683 0.3017 -0.3657 0.1113 0.3132
24 N :fzzz -0.7025 -1.0627 -0.0000 -0.3936 0.0000 0.4202
25 N :g500 0.0019 0.0086 -0.0322 -0.0518 0.0859 -0.0278
26 N :g500 0.0037 0.0171 -0.0000 -0.1036 0.0000 -0.0556
27 N :g500 0.0168 -0.0314 -0.0352 -0.0695 0.0781 -0.0867
28 N :g500 0.0019 0.0086 0.0322 -0.0518 -0.0859 -0.0278
29 N :g500 0.0168 -0.0314 0.0352 -0.0695 -0.0781 -0.0867
30 N :g500 0.0271 -0.0342 -0.0000 0.0068 0.0000 -0.0688
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6203 -0.3160 -0.1418 -0.7781 0.0000 0.2778 -0.7214
2 N :px -0.0053 0.7968 0.2848 -2.3048 -0.0000 -0.0371 2.0858
3 N :px -0.0235 -3.4638 -1.2757 9.4195 -0.0000 0.2814 -9.1510
4 N :px 0.0097 1.1608 0.2172 -0.7951 -0.0000 -0.1220 0.8125
5 N :dxz -0.0051 0.0165 -0.1456 -0.0131 0.0000 -0.2604 -0.0417
6 N :dxz -0.0122 -0.0534 0.6118 0.0754 0.0000 1.8203 0.3606
7 N :dxz -0.0304 0.0387 -0.7275 0.0482 -0.0000 -0.5132 -0.1099
8 N :fxxx 0.0004 0.0218 0.0059 -0.0568 0.0155 -0.0103 0.0766
9 N :fxyy 0.0004 0.0218 0.0059 -0.0568 -0.0466 -0.0103 0.0766
10 N :fxzz 0.0016 0.0191 0.0093 -0.0529 0.0000 0.0052 0.0793
11 N :fxxx 0.0014 0.3752 0.1291 -1.0620 -0.1435 -0.0227 1.3404
12 N :fxyy 0.0014 0.3752 0.1291 -1.0620 0.4304 -0.0227 1.3404
13 N :fxzz 0.0067 0.3723 0.1157 -1.0739 -0.0000 -0.2693 1.2534
14 N :g500 -0.0004 0.0061 -0.0572 -0.0070 0.0020 -0.1207 -0.0222
15 N :g500 -0.0004 0.0061 -0.0572 -0.0070 -0.0060 -0.1207 -0.0222
16 N :g500 -0.0013 0.0070 -0.0592 -0.0065 -0.0000 -0.1309 -0.0190
Orbital 8 9 10 11
1 N :px 0.0502 0.0000 -0.7074 -4.0112
2 N :px 0.2540 -0.0000 0.0519 0.5424
3 N :px -0.7277 -0.0000 1.2174 5.2215
4 N :px -0.0184 -0.0000 0.1033 0.8089
5 N :dxz 0.1912 0.0000 -0.4640 0.3659
6 N :dxz -1.4519 -0.0000 2.2724 -1.3966
7 N :dxz 0.5209 0.0000 -0.2567 0.1140
8 N :fxxx -0.0043 -0.0008 -0.0418 0.1632
9 N :fxyy -0.0043 0.0025 -0.0418 0.1632
10 N :fxzz 0.0491 0.0000 0.2051 0.0003
11 N :fxxx 0.2386 -0.0118 -0.1128 -0.5299
12 N :fxyy 0.2386 0.0355 -0.1128 -0.5299
13 N :fxzz -0.3202 -0.0000 -0.1927 -0.4457
14 N :g500 0.0900 -0.1385 -0.0979 0.1389
15 N :g500 0.0900 0.4154 -0.0979 0.1389
16 N :g500 0.0653 0.0000 -0.3926 0.1453
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6203 -0.3160 -0.1418 -0.7781 0.0000 0.2778 -0.7214
2 N :py -0.0053 0.7968 0.2848 -2.3048 -0.0000 -0.0371 2.0858
3 N :py -0.0235 -3.4638 -1.2757 9.4195 -0.0000 0.2814 -9.1510
4 N :py 0.0097 1.1608 0.2172 -0.7951 -0.0000 -0.1220 0.8125
5 N :dyz -0.0051 0.0165 -0.1456 -0.0131 -0.0000 -0.2604 -0.0417
6 N :dyz -0.0122 -0.0534 0.6118 0.0754 0.0000 1.8203 0.3606
7 N :dyz -0.0304 0.0387 -0.7275 0.0482 -0.0000 -0.5132 -0.1099
8 N :fxxy 0.0004 0.0218 0.0059 -0.0568 -0.0466 -0.0103 0.0766
9 N :fyyy 0.0004 0.0218 0.0059 -0.0568 0.0155 -0.0103 0.0766
10 N :fyzz 0.0016 0.0191 0.0093 -0.0529 0.0000 0.0052 0.0793
11 N :fxxy 0.0014 0.3752 0.1291 -1.0620 0.4304 -0.0227 1.3404
12 N :fyyy 0.0014 0.3752 0.1291 -1.0620 -0.1435 -0.0227 1.3404
13 N :fyzz 0.0067 0.3723 0.1157 -1.0739 -0.0000 -0.2693 1.2534
14 N :g500 -0.0004 0.0061 -0.0572 -0.0070 -0.0060 -0.1207 -0.0222
15 N :g500 -0.0004 0.0061 -0.0572 -0.0070 0.0020 -0.1207 -0.0222
16 N :g500 -0.0013 0.0070 -0.0592 -0.0065 -0.0000 -0.1309 -0.0190
Orbital 8 9 10 11
1 N :py 0.0502 0.0000 -0.7074 -4.0112
2 N :py 0.2540 -0.0000 0.0519 0.5424
3 N :py -0.7277 -0.0000 1.2174 5.2215
4 N :py -0.0184 -0.0000 0.1033 0.8089
5 N :dyz 0.1912 0.0000 -0.4640 0.3659
6 N :dyz -1.4519 -0.0000 2.2724 -1.3966
7 N :dyz 0.5209 0.0000 -0.2567 0.1140
8 N :fxxy -0.0043 0.0025 -0.0418 0.1632
9 N :fyyy -0.0043 -0.0008 -0.0418 0.1632
10 N :fyzz 0.0491 0.0000 0.2051 0.0003
11 N :fxxy 0.2386 0.0355 -0.1128 -0.5299
12 N :fyyy 0.2386 -0.0118 -0.1128 -0.5299
13 N :fyzz -0.3202 -0.0000 -0.1927 -0.4457
14 N :g500 0.0900 0.4154 -0.0979 0.1389
15 N :g500 0.0900 -0.1385 -0.0979 0.1389
16 N :g500 0.0653 0.0000 -0.3926 0.1453
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1579 0.1374 -0.3561 -0.1085 0.0000 1.7557 1.7641
2 N :dxy -0.7023 -0.8815 2.4645 0.2901 -0.0000 -6.5747 -6.5263
3 N :dxy 0.6865 0.2922 -0.5110 0.0052 0.0000 0.5208 0.4832
4 N :fxyz -0.0029 -0.0577 -0.0249 -0.1103 -0.0000 -0.5950 0.5761
5 N :fxyz 0.0002 0.6033 0.2226 0.1218 0.0000 0.2224 -0.2608
6 N :g500 0.0666 0.0644 -0.1719 -0.1065 0.2030 0.6695 0.6439
7 N :g500 0.0666 0.0644 -0.1719 -0.1065 -0.2030 0.6695 0.6439
8 N :g500 0.0665 0.0705 -0.1563 0.3803 0.0000 0.6547 0.7288
Orbital 8
1 N :dxy -2.2679
2 N :dxy 13.8142
3 N :dxy -0.7258
4 N :fxyz -0.0105
5 N :fxyz 0.0336
6 N :g500 -1.5344
7 N :g500 -1.5344
8 N :g500 -1.5366
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0026 0.0380 -0.0907 0.0375 -0.0000 0.1605
2 N :s 0.0058 0.6727 -0.1444 -0.4430 -0.2384 -0.0000 0.8282
3 N :s 0.0014 0.0096 -0.0354 0.9071 -0.9728 0.0000 -0.6634
4 N :s -0.0041 0.0209 -0.9755 1.6060 -0.3520 0.0000 -3.1536
5 N :s -0.0038 0.0029 -3.4371 -10.9340 14.3569 -0.0000 0.0120
6 N :pz -0.0092 0.2646 0.1092 0.5167 0.5841 -0.0000 0.7221
7 N :pz 0.0060 -0.0017 -0.0769 0.1170 0.0105 0.0000 -0.4919
8 N :pz 0.0016 -0.0345 1.0266 -0.4736 -1.0129 -0.0000 4.4502
9 N :pz 0.0024 -0.0226 2.8192 2.7298 -5.3176 0.0000 1.5721
10 N :dxx -0.0006 0.0022 -0.0088 0.0282 -0.0273 0.0809 -0.0354
11 N :dyy -0.0006 0.0022 -0.0088 0.0282 -0.0273 -0.0809 -0.0354
12 N :dzz -0.0010 0.0017 -0.0278 0.0353 0.0080 0.0000 -0.0976
13 N :dxx 0.0012 -0.0009 -0.0218 0.0587 -0.0485 -0.3639 -0.0940
14 N :dyy 0.0012 -0.0009 -0.0218 0.0587 -0.0485 0.3639 -0.0940
15 N :dzz 0.0033 -0.0075 0.0913 0.0607 -0.1611 -0.0000 0.2108
16 N :dxx 0.0005 0.0050 -0.0299 0.9111 -1.0017 0.4997 -0.6178
17 N :dyy 0.0005 0.0050 -0.0299 0.9111 -1.0017 -0.4997 -0.6178
18 N :dzz 0.0009 0.0027 -0.6542 0.9880 0.0133 0.0000 -2.5124
22 N :fxxz 0.0001 0.0021 -0.0375 0.0365 0.0305 -0.0048 -0.2160
23 N :fyyz 0.0001 0.0021 -0.0375 0.0365 0.0305 0.0048 -0.2160
24 N :fzzz 0.0000 0.0019 0.0412 0.0348 -0.0933 0.0000 0.0016
25 N :g500 -0.0001 0.0004 0.0004 0.0093 -0.0117 0.0327 -0.0044
26 N :g500 -0.0002 0.0008 0.0007 0.0187 -0.0235 0.0000 -0.0087
27 N :g500 -0.0004 0.0010 -0.0106 0.0193 -0.0069 0.0344 -0.0405
28 N :g500 -0.0001 0.0004 0.0004 0.0093 -0.0117 -0.0327 -0.0044
29 N :g500 -0.0004 0.0010 -0.0106 0.0193 -0.0069 -0.0344 -0.0405
30 N :g500 -0.0003 0.0007 -0.0185 0.0118 0.0135 0.0000 -0.0599
Orbital 8 9 10 11 12
1 N :s -0.1825 -0.0845 0.0457 0.0000 -0.4007
2 N :s -1.1679 -0.3553 0.1435 0.0000 -0.9197
3 N :s 2.8156 -1.9287 -1.6601 -0.0000 6.3393
4 N :s -2.8502 9.9002 -0.8837 -0.0000 -9.6321
5 N :s -17.4054 8.0924 4.8211 0.0000 -10.7400
6 N :pz 0.2851 0.7309 -0.0830 -0.0000 0.1229
7 N :pz -0.1678 2.8913 -4.2496 -0.0000 -0.5625
8 N :pz 2.9314 -17.8286 17.0819 0.0000 3.8630
9 N :pz 4.9940 -3.6175 -1.1509 0.0000 2.1799
10 N :dxx 0.0748 -0.0074 -0.0280 -0.1494 0.1699
11 N :dyy 0.0748 -0.0074 -0.0280 0.1494 0.1699
12 N :dzz 0.0158 0.1464 -0.0361 -0.0000 0.1658
13 N :dxx 0.1648 0.0043 -0.0797 1.1380 0.4523
14 N :dyy 0.1648 0.0043 -0.0797 -1.1380 0.4523
15 N :dzz 0.3851 -0.9414 -0.0597 0.0000 0.5279
16 N :dxx 2.2329 -0.5855 -1.2275 -0.3981 2.2339
17 N :dyy 2.2329 -0.5855 -1.2275 0.3981 2.2339
18 N :dzz 0.2025 3.3786 -2.0053 -0.0000 1.2200
19 N :fxxz -0.0020 0.0524 -0.1090 -0.0063 -0.0221
20 N :fyyz -0.0020 0.0524 -0.1090 0.0063 -0.0221
21 N :fzzz -0.0079 0.0422 -0.0636 -0.0000 -0.0181
22 N :fxxz -0.1258 1.1622 -1.4297 0.0610 -0.2956
23 N :fyyz -0.1258 1.1622 -1.4297 -0.0610 -0.2956
24 N :fzzz 0.0801 0.5609 -1.9459 -0.0000 -0.2516
25 N :g500 0.0308 -0.0242 -0.0161 -0.0692 0.0599
26 N :g500 0.0617 -0.0485 -0.0322 -0.0000 0.1198
27 N :g500 0.0311 0.0389 -0.0143 -0.0776 0.1139
28 N :g500 0.0308 -0.0242 -0.0161 0.0692 0.0599
29 N :g500 0.0311 0.0389 -0.0143 0.0776 0.1139
30 N :g500 -0.0144 0.1364 -0.0193 -0.0000 0.0497
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6596 0.4450 -0.5332 -0.5194 0.0000 -0.3982 0.5983
2 N :px 0.0831 -0.9104 -0.9609 -2.9490 -0.0000 0.9535 -2.8266
3 N :px -0.3857 3.9250 3.7812 12.1734 0.0000 -3.8821 12.3590
4 N :px 0.4187 -2.1384 -1.4953 -0.7231 -0.0000 1.2152 -0.6583
5 N :dxz 0.0003 0.0167 0.1108 -0.0734 0.0000 -0.1345 -0.0784
6 N :dxz 0.0189 -0.0863 -0.5066 0.3764 0.0000 1.2439 0.7640
7 N :dxz 0.0034 0.1458 1.6811 -1.5149 -0.0000 -1.6721 -1.5763
8 N :fxxx 0.0028 -0.0231 -0.0274 -0.0627 0.0158 0.0465 -0.0777
9 N :fxyy 0.0028 -0.0231 -0.0274 -0.0627 -0.0473 0.0465 -0.0777
10 N :fxzz 0.0016 -0.0218 -0.0091 -0.0758 -0.0000 0.0030 -0.1177
11 N :fxxx 0.0430 -0.4125 -0.4410 -1.2982 -0.1619 0.5919 -1.6352
12 N :fxyy 0.0430 -0.4125 -0.4410 -1.2982 0.4858 0.5919 -1.6352
13 N :fxzz 0.0432 -0.4445 -0.6116 -1.2182 -0.0000 1.2016 -1.0624
14 N :g500 -0.0007 0.0065 0.0384 -0.0248 -0.0018 -0.0573 -0.0306
15 N :g500 -0.0007 0.0065 0.0384 -0.0248 0.0054 -0.0573 -0.0306
16 N :g500 -0.0010 0.0101 0.0578 -0.0372 0.0000 -0.1092 -0.0623
Orbital 8 9 10
1 N :px -0.1394 0.0000 -1.6569
2 N :px -0.4703 0.0000 0.4512
3 N :px 2.5748 -0.0000 0.7632
4 N :px 0.3285 0.0000 -0.1190
5 N :dxz -0.0938 0.0000 0.8912
6 N :dxz -0.3423 0.0000 -2.7808
7 N :dxz -1.5001 0.0000 1.3851
8 N :fxxx 0.0086 0.0156 0.0170
9 N :fxyy 0.0086 -0.0468 0.0170
10 N :fxzz -0.0689 -0.0000 0.2001
11 N :fxxx -0.2938 0.0083 -0.0465
12 N :fxyy -0.2938 -0.0248 -0.0465
13 N :fxzz 0.8725 0.0000 -0.7523
14 N :g500 -0.0549 -0.1509 0.1436
15 N :g500 -0.0549 0.4526 0.1436
16 N :g500 -0.0522 -0.0000 0.5481
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6596 0.4450 -0.5332 -0.5194 0.0000 -0.3982 0.5983
2 N :py 0.0831 -0.9104 -0.9609 -2.9490 -0.0000 0.9535 -2.8266
3 N :py -0.3857 3.9250 3.7812 12.1734 0.0000 -3.8821 12.3590
4 N :py 0.4187 -2.1384 -1.4953 -0.7231 -0.0000 1.2152 -0.6583
5 N :dyz 0.0003 0.0167 0.1108 -0.0734 0.0000 -0.1345 -0.0784
6 N :dyz 0.0189 -0.0863 -0.5066 0.3764 -0.0000 1.2439 0.7640
7 N :dyz 0.0034 0.1458 1.6811 -1.5149 -0.0000 -1.6721 -1.5763
8 N :fxxy 0.0028 -0.0231 -0.0274 -0.0627 -0.0473 0.0465 -0.0777
9 N :fyyy 0.0028 -0.0231 -0.0274 -0.0627 0.0158 0.0465 -0.0777
10 N :fyzz 0.0016 -0.0218 -0.0091 -0.0758 -0.0000 0.0030 -0.1177
11 N :fxxy 0.0430 -0.4125 -0.4410 -1.2982 0.4858 0.5919 -1.6352
12 N :fyyy 0.0430 -0.4125 -0.4410 -1.2982 -0.1619 0.5919 -1.6352
13 N :fyzz 0.0432 -0.4445 -0.6116 -1.2182 -0.0000 1.2016 -1.0624
14 N :g500 -0.0007 0.0065 0.0384 -0.0248 0.0054 -0.0573 -0.0306
15 N :g500 -0.0007 0.0065 0.0384 -0.0248 -0.0018 -0.0573 -0.0306
16 N :g500 -0.0010 0.0101 0.0578 -0.0372 0.0000 -0.1092 -0.0623
Orbital 8 9 10
1 N :py -0.1394 0.0000 -1.6569
2 N :py -0.4703 0.0000 0.4512
3 N :py 2.5748 -0.0000 0.7632
4 N :py 0.3285 -0.0000 -0.1190
5 N :dyz -0.0938 0.0000 0.8912
6 N :dyz -0.3423 -0.0000 -2.7808
7 N :dyz -1.5001 0.0000 1.3851
8 N :fxxy 0.0086 -0.0468 0.0170
9 N :fyyy 0.0086 0.0156 0.0170
10 N :fyzz -0.0689 -0.0000 0.2001
11 N :fxxy -0.2938 -0.0248 -0.0465
12 N :fyyy -0.2938 0.0083 -0.0465
13 N :fyzz 0.8725 0.0000 -0.7523
14 N :g500 -0.0549 0.4526 0.1436
15 N :g500 -0.0549 -0.1509 0.1436
16 N :g500 -0.0522 0.0000 0.5481
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1619 -0.2989 0.0066 0.0000 0.9067 0.5263 -1.3432
2 N :dxy -0.7278 2.2760 -0.1132 -0.0000 -3.1923 -1.7193 3.2121
3 N :dxy 0.9993 -0.7962 -0.3701 0.0000 0.4267 0.4077 -0.3544
4 N :fxyz 0.0035 -0.0126 -0.0885 -0.0000 -0.2419 0.8225 0.1303
5 N :fxyz -0.0096 0.1221 1.0497 0.0000 -0.1632 -0.6547 -0.3013
6 N :g500 0.0654 -0.1384 0.0034 0.2053 0.2444 0.1400 -0.3106
7 N :g500 0.0654 -0.1384 0.0034 -0.2053 0.2444 0.1400 -0.3106
8 N :g500 0.0687 -0.1552 0.0122 0.0000 0.7905 0.3284 0.0105
Orbital 8
1 N :dxy -3.2774
2 N :dxy 17.5679
3 N :dxy -1.2031
4 N :fxyz 0.0119
5 N :fxyz -0.1221
6 N :g500 -1.9102
7 N :g500 -1.9102
8 N :g500 -1.7925
Total CPU time used in SIRIUS : 0.59 seconds
Total wall time used in SIRIUS : 0.30 seconds
Date and time (Linux) : Wed Jan 22 23:43:08 2020
Host name : nazare080.cluster
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 -15.7516
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7503
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 : -109.3335615811984525
Iter. 1: Coupled cluster CC2 energy : -109.3326009833866550
Iter. 2: Coupled cluster CC2 energy : -109.3478310055812415
Iter. 3: Coupled cluster CC2 energy : -109.3515304665097716
Iter. 4: Coupled cluster CC2 energy : -109.3514514567467160
Iter. 5: Coupled cluster CC2 energy : -109.3514547983331227
Iter. 6: Coupled cluster CC2 energy : -109.3514618937884819
Iter. 7: Coupled cluster CC2 energy : -109.3514630745384011
Iter. 8: Coupled cluster CC2 energy : -109.3514632775487883
Iter. 9: Coupled cluster CC2 energy : -109.3514630970977350
Iter. 10: Coupled cluster CC2 energy : -109.3514631030576254
CC2 energy converged to within 0.10D-07 is -109.351463103058
Final 2-norm of the CC vector function: 7.06491686D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8573436508
Total MP2 energy: -109.3335615812
Total CC2 energy: -109.3514631031
+--------------------------------------------+
! 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. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5533849184 15.0583696312
2 0.6592384269 17.9387901197
3 0.6634077810 18.0522440157
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.798078184636324
@@ 1 2 -108.692224676182931
@@ 1 3 -108.688055322092211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4356 %
Double Excitation Contribution : 6.5644 %
||T1||/||T2|| : 3.7728
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 | | 0.952284 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.113834 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.113834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193324
Printed all double excitations greater than 0.051242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8310 %
Double Excitation Contribution : 4.1690 %
||T1||/||T2|| : 4.7944
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 | | 0.688097 |
| 3 3 | 1 1 | 70 | | -0.688097 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.053259 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.069307 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.053259 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.069307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195787
Printed all double excitations greater than 0.040836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4973 %
Double Excitation Contribution : 5.5027 %
||T1||/||T2|| : 4.1440
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 | | 0.720638 |
| 2 2 | 1 1 | 55 | | 0.447445 |
| 3 3 | 1 1 | 70 | | 0.447445 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.058994 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080492 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194419
Printed all double excitations greater than 0.046916
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5260121329 14.3135182488
2 0.6382589450 17.3679093768
3 0.6543116560 17.8047258649
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.825450970108434
@@ 1 2 -108.713204158095905
@@ 1 3 -108.697151447040099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7846 %
Double Excitation Contribution (+/-): 0.8034 % / 1.4120 %
||T1||/||T2|| : 6.6438
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 | | 0.967967 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.041873 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.041873 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.054970 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.054970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7113 %
Double Excitation Contribution (+/-): 0.6496 % / 0.6390 %
||T1||/||T2|| : 8.7521
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 | | 0.653602 |
| 3 3 | 1 1 | 70 | | 0.653602 |
| 5 5 | 1 1 | 85 | | 0.262828 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025858 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.035908 |
| 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.023715 |
| 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.023715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7010 %
Double Excitation Contribution (+/-): 0.2610 % / 1.0381 %
||T1||/||T2|| : 8.7166
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 | | -0.697835 |
| 3 3 | 1 1 | 70 | | 0.697835 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | 0.031968 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.044325 |
| 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | -0.028780 |
| 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | -0.028780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022795
*******************************************************************************
--------------------------
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. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4745918222 12.9143004165
2 0.5840705625 15.8933684828
3 0.6281861084 17.0938135524
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.876871280866709
@@ 2 2 -108.767392540523915
@@ 2 3 -108.723276994608668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7489 %
Double Excitation Contribution : 12.2511 %
||T1||/||T2|| : 2.6763
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 | | 0.915657 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.160275 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.095498 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | 0.071497 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.197950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.187349
Printed all double excitations greater than 0.070003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4323 %
Double Excitation Contribution : 3.5677 %
||T1||/||T2|| : 5.1990
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 | | 0.971639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070144 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050540 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.044248 |
| 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.039684 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.039945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7753 %
Double Excitation Contribution : 6.2247 %
||T1||/||T2|| : 3.8814
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 | | -0.949201 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.058365 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.050625 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.103722 |
| 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | -0.054292 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.104939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193675
Printed all double excitations greater than 0.049899
*******************************************************************************
--------------------------
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. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3929056679 10.6915070866
2 0.5651416711 15.3782871445
3 0.6233700346 16.9627615176
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.958557435190187
@@ 2 2 -108.786321431990601
@@ 2 3 -108.728093068417380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4608 %
Double Excitation Contribution (+/-): 0.6492 % / 1.8900 %
||T1||/||T2|| : 6.1953
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 | | 0.967910 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.053624 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071026 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.032738 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.034181 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.054191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.031870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8970 %
Double Excitation Contribution (+/-): 0.3519 % / 0.7511 %
||T1||/||T2|| : 9.4688
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 | | 0.955700 |
| 2 1 | 1 2 | 16 | | 0.205082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6061 %
Double Excitation Contribution (+/-): 0.7489 % / 1.6450 %
||T1||/||T2|| : 6.3854
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 | | 0.205384 |
| 2 1 | 1 2 | 16 | | -0.955782 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.038006 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.040326 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.052439 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.051529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030944
*******************************************************************************
--------------------------
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. 40
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4745918222 12.9143004165
2 0.5840705625 15.8933684828
3 0.6281861084 17.0938135524
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.876871280866709
@@ 3 2 -108.767392540523900
@@ 3 3 -108.723276994608582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7489 %
Double Excitation Contribution : 12.2511 %
||T1||/||T2|| : 2.6763
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 | | 0.915657 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.197950 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | 0.071497 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.095498 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.160275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.187349
Printed all double excitations greater than 0.070003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4323 %
Double Excitation Contribution : 3.5677 %
||T1||/||T2|| : 5.1990
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 | | 0.971639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050540 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070144 |
| 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.039684 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.044248 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.039945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7753 %
Double Excitation Contribution : 6.2247 %
||T1||/||T2|| : 3.8814
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 | | -0.949201 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.050625 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.058365 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.104939 |
| 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | -0.054292 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.103722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193675
Printed all double excitations greater than 0.049899
*******************************************************************************
--------------------------
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. 40
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3929056679 10.6915070866
2 0.5651416711 15.3782871445
3 0.6233700346 16.9627615176
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.958557435190201
@@ 3 2 -108.786321431990601
@@ 3 3 -108.728093068417309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4608 %
Double Excitation Contribution (+/-): 0.6492 % / 1.8900 %
||T1||/||T2|| : 6.1953
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 | | 0.967910 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.054191 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.034181 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.032738 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071026 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.053624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.031870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8970 %
Double Excitation Contribution (+/-): 0.3519 % / 0.7511 %
||T1||/||T2|| : 9.4688
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 | | 0.955700 |
| 3 1 | 1 2 | 16 | | 0.205082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6061 %
Double Excitation Contribution (+/-): 0.7489 % / 1.6450 %
||T1||/||T2|| : 6.3854
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 | | 0.205384 |
| 3 1 | 1 2 | 16 | | -0.955782 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.038006 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.040326 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.051529 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.052439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030944
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6592381668 17.9387830423
2 0.6650614697 18.0972431758
3 0.9603039243 26.1311990412
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.692224936269625
@@ 4 2 -108.686401633337240
@@ 4 3 -108.391159178805324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9168 %
Double Excitation Contribution : 5.0832 %
||T1||/||T2|| : 4.3212
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 | | 0.684809 |
| 3 2 | 1 1 | 17 | | 0.684803 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.057553 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.050503 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.048476 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.048482 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.057542 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.050507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194850
Printed all double excitations greater than 0.045092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3679 %
Double Excitation Contribution : 4.6321 %
||T1||/||T2|| : 4.5375
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 | | -0.686498 |
| 3 2 | 1 1 | 17 | | 0.686525 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.048938 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.046132 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.048935 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.043398 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.048930 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.043400 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.048931 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.046135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6411 %
Double Excitation Contribution : 6.3589 %
||T1||/||T2|| : 3.8374
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 | | 0.965834 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.074702 |
| 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | -0.057863 |
| 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | -0.057863 |
| 8 1 1 5 | 6 12 1 1 | 6 100 | 25048 | 0.056064 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.101961 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.101961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.193537
Printed all double excitations greater than 0.050434
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6543124664 17.8047479176
2 0.6651482853 18.0996055471
3 0.9581536592 26.0726873514
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.697150636619824
@@ 4 2 -108.686314817786169
@@ 4 3 -108.393309443903334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7010 %
Double Excitation Contribution (+/-): 0.2610 % / 1.0380 %
||T1||/||T2|| : 8.7167
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 | | 0.697856 |
| 3 2 | 1 1 | 17 | | 0.697814 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.024420 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.023217 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.024428 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.023221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5149 %
Double Excitation Contribution (+/-): 0.2721 % / 1.2129 %
||T1||/||T2|| : 8.1447
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 | | -0.697773 |
| 3 2 | 1 1 | 17 | | 0.697779 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.029504 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.025904 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.029502 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.025905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9477 %
Double Excitation Contribution (+/-): 0.6581 % / 1.3942 %
||T1||/||T2|| : 6.9084
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 | | 0.986177 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.039693 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.039693 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.051242 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.051242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028651
*******************************************************************************
--------------------------
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 0.2963314252 8.0635882655
2 0.4497765809 12.2390433527
3 0.5590856392 15.2134941345
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.055131677825301
@@ 5 2 -108.901686522113465
@@ 5 3 -108.792377463858472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3682 %
Double Excitation Contribution : 2.6318 %
||T1||/||T2|| : 6.0825
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 | | 0.688938 |
| 7 3 | 1 1 | 73 | | -0.688938 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.032526 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.032526 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.036630 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.036630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7938 %
Double Excitation Contribution : 3.2062 %
||T1||/||T2|| : 5.4945
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 | | -0.252159 |
| 5 1 | 2 2 | 30 | | -0.285438 |
| 5 1 | 3 2 | 31 | | -0.246856 |
| 6 2 | 1 1 | 57 | | 0.606385 |
| 7 3 | 1 1 | 73 | | 0.606385 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.036081 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.036081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7308 %
Double Excitation Contribution : 6.2692 %
||T1||/||T2|| : 3.8667
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 | | 0.929854 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.054319 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.051529 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.058157 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105171 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.193629
Printed all double excitations greater than 0.050077
*******************************************************************************
--------------------------
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 0.1910201188 5.1979218447
2 0.2331967421 6.3456061454
3 0.5215587262 14.1923348875
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.160442984250949
@@ 5 2 -109.118266360973010
@@ 5 3 -108.829904376827599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4199 %
Double Excitation Contribution (+/-): 0.1941 % / 0.3860 %
||T1||/||T2|| : 13.0917
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 | | 0.687327 |
| 7 3 | 1 1 | 73 | | 0.687327 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003234 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003137 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003234 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003137 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004341 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004725 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004101 |
| 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | 0.003459 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003949 |
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | 0.003350 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003257 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.004341 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004725 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004101 |
| 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | 0.003459 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003949 |
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | 0.003350 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003257 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012349 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.005631 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007688 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.010340 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.005749 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007028 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003448 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003539 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003539 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007292 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.010340 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.010558 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.005749 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006906 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007028 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007301 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005726 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003778 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003339 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003245 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005101 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.012349 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.005631 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007688 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003448 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003344 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003344 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004415 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003714 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004211 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004211 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008361 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003088 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004973 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008361 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004973 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003797 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006014 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004568 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003142 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005664 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003421 |
| 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | 0.003049 |
| 5 1 2 2 | 1 4 1 1 | 33 34 | (+) 15652 | -0.003132 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003546 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004726 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005618 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008322 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006138 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003368 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008322 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006138 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006647 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003970 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003858 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003093 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004415 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003714 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008361 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004211 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004973 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008361 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003088 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004973 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003797 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004211 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008322 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006138 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003142 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005664 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.003421 |
| 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | 0.003049 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004568 |
| 7 1 1 3 | 1 4 2 1 | 17 42 | (+) 23023 | -0.003132 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006647 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003368 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003970 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003858 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003546 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.004726 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005618 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008322 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006138 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006014 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003093 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007292 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.010558 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006906 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005101 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007301 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005726 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003778 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003339 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.003047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3830 %
Double Excitation Contribution (+/-): 0.1491 % / 0.4678 %
||T1||/||T2|| : 12.6917
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 | | -0.690844 |
| 7 3 | 1 1 | 73 | | 0.690844 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003176 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003158 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003176 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003158 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004284 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004982 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004080 |
| 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | -0.003421 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004170 |
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003356 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003313 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.004284 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004982 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004080 |
| 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | 0.003421 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004170 |
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | 0.003356 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003313 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.012689 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.005868 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007800 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008006 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012483 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007620 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005938 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008692 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006648 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003353 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004408 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003920 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003526 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003990 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003365 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003365 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.009682 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008006 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007028 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012483 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007219 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007620 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008692 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006648 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004408 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003920 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003526 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003990 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005938 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.012689 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.005868 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007800 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003353 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004396 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.003754 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.003842 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008292 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003248 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.004959 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003359 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003952 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006765 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004752 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005912 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003418 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.003861 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003657 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.005233 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006142 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003200 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008010 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006015 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003263 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004396 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003754 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003359 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003842 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008292 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003248 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004959 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003952 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003263 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005912 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.003418 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.003861 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004752 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003200 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003657 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005233 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006142 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008010 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006015 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006765 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004534 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004022 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004073 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004294 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004110 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003208 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004534 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004022 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.009682 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007028 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007219 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004073 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004294 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004110 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0209 %
Double Excitation Contribution (+/-): 0.6889 % / 1.2902 %
||T1||/||T2|| : 7.0376
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 | | 0.911574 |
| 5 1 | 2 2 | 30 | | 0.247173 |
| 5 1 | 3 2 | 31 | | 0.279770 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.050174 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.050174 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.038315 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.038315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028136
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2623443006 7.1387515587
2 0.5929115616 16.1339443061
3 0.7320681608 19.9205879914
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.089118802465890
@@ 6 2 -108.758551541424893
@@ 6 3 -108.619394942259291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4253 %
Double Excitation Contribution : 5.5747 %
||T1||/||T2|| : 4.1156
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 | | 0.957141 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.048174 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060430 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.122290 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.100556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194345
Printed all double excitations greater than 0.047222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6220 %
Double Excitation Contribution : 3.3780 %
||T1||/||T2|| : 5.3482
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 | | 0.929253 |
| 5 2 | 3 1 | 35 | | 0.248696 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.039678 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.039830 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.046187 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.037951 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.043689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8328 %
Double Excitation Contribution : 7.1672 %
||T1||/||T2|| : 3.5989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 34 | | -0.384456 |
| 6 1 | 2 2 | 18 | | -0.837508 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.100809 |
| 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | -0.099549 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | -0.079298 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | -0.066106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192700
Printed all double excitations greater than 0.053543
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2239648495 6.0943935692
2 0.5622963852 15.3008629787
3 0.7052434833 19.1906513865
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.127498253558798
@@ 6 2 -108.789166717815093
@@ 6 3 -108.646219619726935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5202 %
Double Excitation Contribution (+/-): 0.4558 % / 1.0240 %
||T1||/||T2|| : 8.1594
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 | | 0.975916 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.038050 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.049219 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.037922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1105 %
Double Excitation Contribution (+/-): 0.2419 % / 0.6476 %
||T1||/||T2|| : 10.5556
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 | | 0.872914 |
| 5 2 | 2 1 | 34 | | 0.290238 |
| 5 2 | 3 1 | 35 | | 0.352339 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.020314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4647 %
Double Excitation Contribution (+/-): 0.4659 % / 1.0694 %
||T1||/||T2|| : 8.0083
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 | | -0.377530 |
| 5 2 | 2 1 | 34 | | 0.711737 |
| 5 2 | 3 1 | 35 | | 0.357630 |
| 6 1 | 2 2 | 18 | | 0.386488 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.026035 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.026159 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.030337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024782
*******************************************************************************
--------------------------
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. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2623443006 7.1387515587
2 0.5929115616 16.1339443061
3 0.7320681608 19.9205879914
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.089118802465890
@@ 7 2 -108.758551541424893
@@ 7 3 -108.619394942259234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4253 %
Double Excitation Contribution : 5.5747 %
||T1||/||T2|| : 4.1156
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 | | 0.957141 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.048174 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060430 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.100556 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.122290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194345
Printed all double excitations greater than 0.047222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6220 %
Double Excitation Contribution : 3.3780 %
||T1||/||T2|| : 5.3482
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 | | 0.929253 |
| 5 3 | 3 1 | 43 | | 0.248696 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.039678 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.037951 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.039830 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.043689 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.046187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8328 %
Double Excitation Contribution : 7.1672 %
||T1||/||T2|| : 3.5989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 42 | | -0.384456 |
| 7 1 | 2 2 | 18 | | -0.837508 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | -0.099549 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.100809 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | -0.066106 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | -0.079298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192700
Printed all double excitations greater than 0.053543
*******************************************************************************
--------------------------
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. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2239648495 6.0943935692
2 0.5622963852 15.3008629787
3 0.7052434833 19.1906513865
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.127498253558812
@@ 7 2 -108.789166717815093
@@ 7 3 -108.646219619726921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5202 %
Double Excitation Contribution (+/-): 0.4558 % / 1.0240 %
||T1||/||T2|| : 8.1594
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 | | 0.975916 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.037922 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.049219 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.038050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1105 %
Double Excitation Contribution (+/-): 0.2419 % / 0.6476 %
||T1||/||T2|| : 10.5556
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 | | 0.872914 |
| 5 3 | 2 1 | 42 | | 0.290238 |
| 5 3 | 3 1 | 43 | | 0.352339 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.020314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4647 %
Double Excitation Contribution (+/-): 0.4659 % / 1.0694 %
||T1||/||T2|| : 8.0083
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 | | -0.377530 |
| 5 3 | 2 1 | 42 | | 0.711737 |
| 5 3 | 3 1 | 43 | | 0.357630 |
| 7 1 | 2 2 | 18 | | 0.386488 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.026035 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.030337 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.026159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024782
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2716998875 7.3933300283
2 0.2963314685 8.0635894438
3 0.7800781184 21.2270053945
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.079763215565947
@@ 8 2 -109.055131634524344
@@ 8 3 -108.571384984623379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7859 %
Double Excitation Contribution : 2.2141 %
||T1||/||T2|| : 6.6457
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 | | 0.688395 |
| 7 2 | 1 1 | 17 | | -0.688392 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | 0.006358 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | 0.006290 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | -0.006358 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | -0.006290 |
| 5 4 1 1 | 27 7 1 2 | 27 15 | 1637 | -0.006737 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008555 |
| 5 4 1 1 | 1 7 2 2 | 29 15 | 1639 | -0.006644 |
| 5 4 1 1 | 14 7 2 2 | 42 15 | 1652 | 0.006737 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008555 |
| 5 4 1 1 | 16 7 2 2 | 44 15 | 1654 | 0.006644 |
| 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | -0.006140 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006620 |
| 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | 0.006139 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006620 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008545 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010204 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008128 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008546 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010204 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008129 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008166 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022469 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.018305 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.015623 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008229 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008941 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009324 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.006239 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.008234 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.018595 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.022633 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.015966 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008229 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009531 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008372 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006455 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010094 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.008201 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022470 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.018305 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.015623 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008229 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008941 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008370 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006455 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009324 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.006239 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.008234 |
| 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006030 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010094 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.008201 |
| 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006031 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008168 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.018594 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.022633 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.015966 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008229 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009530 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009115 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007694 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017676 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008665 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010250 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.017676 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010250 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008277 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008664 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007898 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007899 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.017380 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.017380 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012460 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012459 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006327 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009115 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007694 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008664 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008665 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.017676 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010250 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017676 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010250 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008276 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.017381 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007899 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007899 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.017381 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012460 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012459 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006328 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008167 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008229 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006129 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006878 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010883 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006846 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008229 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008371 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007076 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006399 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007126 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.006455 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010457 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010113 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008167 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008229 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010458 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006846 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010111 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006879 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008229 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008371 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007075 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006398 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007126 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.006455 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006129 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.005952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3683 %
Double Excitation Contribution : 2.6317 %
||T1||/||T2|| : 6.0826
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 | | 0.688938 |
| 7 2 | 1 1 | 17 | | 0.688938 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.036629 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.036629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1999 %
Double Excitation Contribution : 4.8001 %
||T1||/||T2|| : 4.4534
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 | | 0.678701 |
| 7 2 | 2 1 | 18 | | 0.678756 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.050906 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.059604 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.050901 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.059608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195141
Printed all double excitations greater than 0.043818
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2331968790 6.3456098723
2 0.2699299582 7.3451678021
3 0.7749920819 21.0886072994
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.118266224012189
@@ 8 2 -109.081533144865858
@@ 8 3 -108.576471021187487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3831 %
Double Excitation Contribution (+/-): 0.1491 % / 0.4678 %
||T1||/||T2|| : 12.6921
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 | | 0.690849 |
| 7 2 | 1 1 | 17 | | 0.690841 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003176 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003158 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003176 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003158 |
| 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | 0.003421 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004170 |
| 5 4 1 1 | 1 7 2 2 | 29 15 | (-) 1639 | 0.003356 |
| 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | 0.003421 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004170 |
| 5 4 1 1 | 16 7 2 2 | 44 15 | (-) 1654 | 0.003356 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003313 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003313 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.004285 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004982 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004080 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.004284 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004982 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004080 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.009388 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.008461 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.007147 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003851 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004905 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004170 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011304 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.009889 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008273 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004748 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.003718 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.003328 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.009390 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.008462 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.007148 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003851 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004906 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004170 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.003718 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.003328 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009681 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011301 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007027 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.009889 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007219 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008273 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004748 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004396 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003754 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008292 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004960 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003359 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003248 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003951 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003843 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.006766 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004751 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005912 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003418 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003861 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003263 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003656 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005232 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006142 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004294 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003200 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008010 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006016 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004396 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003754 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003843 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003359 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003248 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008292 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004960 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003951 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008010 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005912 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003418 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004751 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003861 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003200 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003657 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005232 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006142 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003263 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004294 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006016 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.006765 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004533 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004022 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005169 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003309 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004073 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004109 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003364 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003353 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.003208 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004237 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003649 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003588 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004533 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004022 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007219 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004073 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004235 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003649 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003309 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003589 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004109 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003364 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003353 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.003208 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009681 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.007027 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1890 %
Double Excitation Contribution (+/-): 0.1821 % / 0.6289 %
||T1||/||T2|| : 11.0593
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 | | -0.693187 |
| 7 2 | 1 1 | 17 | | 0.693203 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.018246 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.018246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6188 %
Double Excitation Contribution (+/-): 0.3201 % / 1.0611 %
||T1||/||T2|| : 8.4499
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 | | 0.686264 |
| 7 2 | 2 1 | 18 | | 0.686130 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.025923 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.025926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023505
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 : -109.3514631030576254
Iter. 1: Coupled cluster CCSD energy : -109.2612033283547248
Iter. 2: Coupled cluster CCSD energy : -109.2902595679535551
Iter. 3: Coupled cluster CCSD energy : -109.2942032784130788
Iter. 4: Coupled cluster CCSD energy : -109.2966787719092565
Iter. 5: Coupled cluster CCSD energy : -109.2971828662818439
Iter. 6: Coupled cluster CCSD energy : -109.2972797653762740
Iter. 7: Coupled cluster CCSD energy : -109.2973079766559721
Iter. 8: Coupled cluster CCSD energy : -109.2973137321859411
Iter. 9: Coupled cluster CCSD energy : -109.2973134491296463
Iter. 10: Coupled cluster CCSD energy : -109.2973137344764183
Iter. 11: Coupled cluster CCSD energy : -109.2973136675870194
Iter. 12: Coupled cluster CCSD energy : -109.2973137469717955
Iter. 13: Coupled cluster CCSD energy : -109.2973137215885373
Iter. 14: Coupled cluster CCSD energy : -109.2973137386550349
Iter. 15: Coupled cluster CCSD energy : -109.2973137368998948
CCSD energy converged to within 0.10D-07 is -109.297313736900
Final 2-norm of the CC vector function: 2.24741266D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8573436508
Total RSTAR energy: -109.3514631031
Total CCSD energy: -109.2973137369
+--------------------------------------------+
! 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 0.4830259427 13.1438045106
2 0.5647451646 15.3674976544
3 0.5986167362 16.2891900041
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.814287794186043
@@ 1 2 -108.732568572310200
@@ 1 3 -108.698697000668744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7878 %
Double Excitation Contribution : 97.2122 %
||T1||/||T2|| : 0.1693
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 | | 0.053041 |
| 2 2 | 1 1 | 55 | | -0.097985 |
| 3 3 | 1 1 | 70 | | -0.097985 |
| 5 5 | 1 1 | 85 | | 0.039508 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.370608 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.370608 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.743695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.033393
Printed all double excitations greater than 0.197193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9219 %
Double Excitation Contribution : 7.0781 %
||T1||/||T2|| : 3.6233
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 | | 0.946318 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.089769 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.089769 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.063963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.192792
Printed all double excitations greater than 0.053210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.6919 %
Double Excitation Contribution : 35.3081 %
||T1||/||T2|| : 1.3536
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 | | 0.558965 |
| 3 3 | 1 1 | 70 | | -0.558965 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349999 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.149276 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.349999 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.149276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.160863
Printed all double excitations greater than 0.118841
--------------------------
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 0.4824400963 13.1278628185
2 0.5361644312 14.5897763372
3 0.6142767523 16.7153207174
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.814873640606251
@@ 1 2 -108.761149305697089
@@ 1 3 -108.683036984624010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0340 %
Double Excitation Contribution (+/-): 0.0876 % / 98.8783 %
||T1||/||T2|| : 0.1022
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 | | 0.067521 |
| 3 3 | 1 1 | 70 | | -0.067521 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.953557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.020337
Printed all double excitations greater than 0.198963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3600 %
Double Excitation Contribution (+/-): 0.3606 % / 1.2794 %
||T1||/||T2|| : 7.7444
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 | | 0.962088 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.044471 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.044471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3378 %
Double Excitation Contribution (+/-): 1.8382 % / 0.8239 %
||T1||/||T2|| : 6.0468
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 | | 0.669802 |
| 3 3 | 1 1 | 70 | | 0.669802 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.118057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032632
*******************************************************************************
--------------------------
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 0.4489836285 12.2174660182
2 0.5632622149 15.3271445404
3 0.6146144809 16.7245107815
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.848330108433117
@@ 2 2 -108.734051522005572
@@ 2 3 -108.682699255972395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3962 %
Double Excitation Contribution : 29.6038 %
||T1||/||T2|| : 1.5421
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 | | 0.820052 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.166277 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.395908 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.225030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.167805
Printed all double excitations greater than 0.108819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4313 %
Double Excitation Contribution : 4.5687 %
||T1||/||T2|| : 4.5704
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 | | 0.967315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.063092 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.043926 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.048823 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.044496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5266 %
Double Excitation Contribution : 61.4734 %
||T1||/||T2|| : 0.7917
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 | | -0.406785 |
| 6 5 | 1 1 | 66 | | 0.450786 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.438943 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.177199 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.545724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.124140
Printed all double excitations greater than 0.156810
*******************************************************************************
--------------------------
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 0.3840499533 10.4505308351
2 0.5285699817 14.3831208546
3 0.5447090171 14.8222863481
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.913263783599007
@@ 2 2 -108.768743755173546
@@ 2 3 -108.752604719758196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8982 %
Double Excitation Contribution (+/-): 0.1860 % / 2.9158 %
||T1||/||T2|| : 5.5892
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 | | 0.962737 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.099680 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.037734 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047716 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.063072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5687 %
Double Excitation Contribution (+/-): 11.6176 % / 69.8137 %
||T1||/||T2|| : 0.4775
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 | | -0.321322 |
| 2 1 | 1 2 | 16 | | 0.265178 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.323093 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.546623 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.574334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.086183
Printed all double excitations greater than 0.180479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5095 %
Double Excitation Contribution (+/-): 0.3057 % / 1.1849 %
||T1||/||T2|| : 8.1296
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 | | 0.965964 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.025435 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.031568 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.032518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024417
*******************************************************************************
--------------------------
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 0.4489836285 12.2174660182
2 0.5632622149 15.3271445404
3 0.6146144809 16.7245107815
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.848330108433132
@@ 3 2 -108.734051522005572
@@ 3 3 -108.682699255972423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3962 %
Double Excitation Contribution : 29.6038 %
||T1||/||T2|| : 1.5421
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 | | 0.820052 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.395908 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.166277 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.225030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.167805
Printed all double excitations greater than 0.108819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4313 %
Double Excitation Contribution : 4.5687 %
||T1||/||T2|| : 4.5704
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 | | 0.967315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.043926 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.063092 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.048823 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.044496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5266 %
Double Excitation Contribution : 61.4734 %
||T1||/||T2|| : 0.7917
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 | | -0.406785 |
| 7 5 | 1 1 | 66 | | 0.450786 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.438943 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.545724 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.177199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.124140
Printed all double excitations greater than 0.156810
*******************************************************************************
--------------------------
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 0.3840499533 10.4505308351
2 0.5285699817 14.3831208546
3 0.5447090171 14.8222863481
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.913263783599007
@@ 3 2 -108.768743755173560
@@ 3 3 -108.752604719758210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8982 %
Double Excitation Contribution (+/-): 0.1860 % / 2.9158 %
||T1||/||T2|| : 5.5892
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 | | 0.962737 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047716 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.037734 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.099680 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.063072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5687 %
Double Excitation Contribution (+/-): 11.6176 % / 69.8137 %
||T1||/||T2|| : 0.4775
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 | | -0.321322 |
| 3 1 | 1 2 | 16 | | 0.265178 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.546623 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.323093 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.574334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.086183
Printed all double excitations greater than 0.180479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5095 %
Double Excitation Contribution (+/-): 0.3057 % / 1.1849 %
||T1||/||T2|| : 8.1296
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 | | 0.965964 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.025435 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.032518 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.031568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024417
*******************************************************************************
--------------------------
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 0.5449482585 14.8287964360
2 0.5986168450 16.2891929647
3 0.6240195183 16.9804348667
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.752365478421609
@@ 4 2 -108.698696891869531
@@ 4 3 -108.673294218609698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0333 %
Double Excitation Contribution : 99.9667 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | -0.012308 |
| 2 3 | 11 1 | 42 | | -0.003680 |
| 3 2 | 4 1 | 20 | | 0.012308 |
| 3 2 | 11 1 | 27 | | 0.003681 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482688 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482701 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482689 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.003649
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.0998 %
Double Excitation Contribution : 48.9002 %
||T1||/||T2|| : 1.0222
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 | | 0.496786 |
| 3 2 | 1 1 | 17 | | 0.496786 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.378858 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.243266 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.243266 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.378858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.142968
Printed all double excitations greater than 0.139857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5217 %
Double Excitation Contribution : 27.4783 %
||T1||/||T2|| : 1.6246
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 | | -0.596004 |
| 3 2 | 1 1 | 17 | | 0.596004 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.233061 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.233060 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.233061 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.233060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.170319
Printed all double excitations greater than 0.104840
*******************************************************************************
--------------------------
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 0.4824400655 13.1278619802
2 0.5402416192 14.7007222676
3 0.6180420043 16.8177784356
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.814873671415626
@@ 4 2 -108.757072117651106
@@ 4 3 -108.679271732647877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0340 %
Double Excitation Contribution (+/-): 0.0876 % / 98.8784 %
||T1||/||T2|| : 0.1022
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 | | -0.067520 |
| 3 2 | 1 1 | 17 | | -0.067520 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.486254 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.467302 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.467302 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.486254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.020337
Printed all double excitations greater than 0.198963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7383 %
Double Excitation Contribution (+/-): 0.2243 % / 93.0375 %
||T1||/||T2|| : 0.2688
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 | | 0.177788 |
| 3 2 | 1 1 | 17 | | -0.177788 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.493294 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.433130 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.433130 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.493294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.051916
Printed all double excitations greater than 0.193144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9743 %
Double Excitation Contribution (+/-): 0.7635 % / 16.2622 %
||T1||/||T2|| : 2.2076
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 | | -0.635969 |
| 3 2 | 1 1 | 17 | | 0.635969 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.129299 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.127816 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.211332 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.211332 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.127816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.182180
Printed all double excitations greater than 0.082524
*******************************************************************************
--------------------------
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 0.2613911255 7.1128143449
2 0.4432893996 12.0625181687
3 0.5732963257 15.6001865836
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.035922611404914
@@ 5 2 -108.854024337302178
@@ 5 3 -108.724017411241618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9079 %
Double Excitation Contribution : 4.0921 %
||T1||/||T2|| : 4.8412
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 | | 0.682675 |
| 7 3 | 1 1 | 73 | | -0.682675 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.043723 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.043723 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.049471 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049927 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.049471 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.049927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1951 %
Double Excitation Contribution : 3.8049 %
||T1||/||T2|| : 5.0281
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 | | -0.247098 |
| 5 1 | 2 2 | 30 | | -0.314682 |
| 5 1 | 3 2 | 31 | | -0.270375 |
| 6 2 | 1 1 | 57 | | 0.591281 |
| 7 3 | 1 1 | 73 | | 0.591281 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049612 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1533 %
Double Excitation Contribution : 5.8467 %
||T1||/||T2|| : 4.0129
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 | | 0.919066 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.061307 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.048497 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.078829 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.078829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.194065
Printed all double excitations greater than 0.048360
*******************************************************************************
--------------------------
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 0.1455733542 3.9612524713
2 0.1973130082 5.3691600759
3 0.5219732869 14.2036156573
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.151740382720078
@@ 5 2 -109.100000728693288
@@ 5 3 -108.775340449996889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4004 %
Double Excitation Contribution (+/-): 0.1695 % / 0.4301 %
||T1||/||T2|| : 12.8753
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 | | 0.686716 |
| 7 3 | 1 1 | 73 | | 0.686716 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003269 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003244 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003269 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003244 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003771 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004592 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003799 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003871 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003235 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003771 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004592 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003799 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003871 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003235 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008202 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004092 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005594 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003533 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003952 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003114 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004023 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003251 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003114 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003251 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004023 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006275 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005594 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009862 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006064 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003533 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006688 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005150 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003696 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004510 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.008202 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004092 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003952 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003118 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003118 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005200 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004222 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005829 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003590 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003739 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005829 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003739 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009862 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003881 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003187 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005606 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009862 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003187 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005606 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004475 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003249 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003986 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003671 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003784 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009764 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003500 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004115 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005208 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005999 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.008007 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010173 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006983 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010173 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006983 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006559 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003859 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003515 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003274 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003876 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005200 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004222 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009862 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003187 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003739 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003671 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003784 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005829 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003590 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003739 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005606 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009862 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003881 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003187 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005606 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004475 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003249 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003986 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005829 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010173 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006983 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005208 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004115 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006559 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003859 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003515 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005999 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008007 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010173 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006983 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009764 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003500 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003274 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003876 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003114 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003114 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006275 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009862 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006064 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004510 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006688 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005150 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.003097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3238 %
Double Excitation Contribution (+/-): 0.0974 % / 0.5788 %
||T1||/||T2|| : 12.1199
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 | | -0.690119 |
| 7 3 | 1 1 | 73 | | 0.690119 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003462 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003359 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003462 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003359 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003806 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004618 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003778 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003875 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003315 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003806 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004618 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003778 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003875 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003315 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007734 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003647 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.011443 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013997 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.009255 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.006413 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003392 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009525 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006827 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003797 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004930 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003928 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003600 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003831 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003920 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003920 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.011443 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003549 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013997 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.009255 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009525 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006827 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004930 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003928 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003600 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003831 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.006413 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007734 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003647 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003392 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003797 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005080 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004330 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005531 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003597 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003624 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010083 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003943 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003467 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005653 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003812 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004205 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003388 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004005 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004032 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003723 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.010161 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003536 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004043 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005144 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004612 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.006266 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003293 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008328 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010065 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006920 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003421 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003854 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005080 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004330 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003812 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004032 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003723 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005531 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003597 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003624 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010083 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003943 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003467 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005653 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004205 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003388 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004005 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003421 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005144 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004612 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004043 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003293 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006266 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008328 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010065 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006920 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010161 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003536 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003854 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004739 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005267 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006004 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005697 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004379 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005840 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004201 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004739 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005267 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006004 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003549 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005697 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004379 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005840 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2800 %
Double Excitation Contribution (+/-): 0.2954 % / 1.4246 %
||T1||/||T2|| : 7.5592
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 | | 0.868345 |
| 5 1 | 2 2 | 30 | | 0.320715 |
| 5 1 | 3 2 | 31 | | 0.337786 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.038050 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.038050 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.028048 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.028048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026229
*******************************************************************************
--------------------------
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 0.2539527459 6.9104057404
2 0.5667174018 15.4211649596
3 0.7043928388 19.1675041722
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.043360990980716
@@ 6 2 -108.730596335072747
@@ 6 3 -108.592920898068400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2505 %
Double Excitation Contribution : 5.7495 %
||T1||/||T2|| : 4.0488
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 | | 0.955429 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.052748 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.134219 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.081780 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194165
Printed all double excitations greater than 0.047956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1857 %
Double Excitation Contribution : 4.8143 %
||T1||/||T2|| : 4.4465
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 | | 0.900549 |
| 5 2 | 2 1 | 34 | | 0.224019 |
| 5 2 | 3 1 | 35 | | 0.280858 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.068898 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.045776 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.051689 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.048723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7873 %
Double Excitation Contribution : 8.2127 %
||T1||/||T2|| : 3.3431
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 | | 0.330589 |
| 5 2 | 2 1 | 34 | | -0.782495 |
| 5 2 | 3 1 | 35 | | -0.385553 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.137094 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.100728 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.071091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.191611
Printed all double excitations greater than 0.057316
*******************************************************************************
--------------------------
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 0.2097974949 5.7088802408
2 0.5335776304 14.5193859074
3 0.6826511572 18.5758829196
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.087516241969865
@@ 6 2 -108.763736106470702
@@ 6 3 -108.614662579710824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7009 %
Double Excitation Contribution (+/-): 0.2297 % / 1.0694 %
||T1||/||T2|| : 8.7164
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 | | 0.975009 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031215 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048203 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.025054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8670 %
Double Excitation Contribution (+/-): 0.1805 % / 0.9525 %
||T1||/||T2|| : 9.3412
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 | | 0.842843 |
| 5 2 | 2 1 | 34 | | 0.332260 |
| 5 2 | 3 1 | 35 | | 0.383761 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.031189 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.027048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3426 %
Double Excitation Contribution (+/-): 0.2251 % / 1.4323 %
||T1||/||T2|| : 7.7029
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 | | -0.467985 |
| 5 2 | 2 1 | 34 | | 0.735466 |
| 5 2 | 3 1 | 35 | | 0.372107 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.027006 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.032119 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.033488 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.038930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198336
Printed all double excitations greater than 0.025748
*******************************************************************************
--------------------------
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 0.2539527459 6.9104057404
2 0.5667174018 15.4211649596
3 0.7043928388 19.1675041722
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.043360990980730
@@ 7 2 -108.730596335072761
@@ 7 3 -108.592920898068400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2505 %
Double Excitation Contribution : 5.7495 %
||T1||/||T2|| : 4.0488
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 | | 0.955429 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.052748 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.081780 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.134219 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194165
Printed all double excitations greater than 0.047956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1857 %
Double Excitation Contribution : 4.8143 %
||T1||/||T2|| : 4.4465
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 | | 0.900549 |
| 5 3 | 2 1 | 42 | | 0.224019 |
| 5 3 | 3 1 | 43 | | 0.280858 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.045776 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.068898 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.051689 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.048723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7873 %
Double Excitation Contribution : 8.2127 %
||T1||/||T2|| : 3.3431
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 | | 0.330589 |
| 5 3 | 2 1 | 42 | | -0.782495 |
| 5 3 | 3 1 | 43 | | -0.385553 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.100728 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.137094 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.071091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.191611
Printed all double excitations greater than 0.057316
*******************************************************************************
--------------------------
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 0.2097974949 5.7088802408
2 0.5335776304 14.5193859074
3 0.6826511572 18.5758829196
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.087516241969865
@@ 7 2 -108.763736106470702
@@ 7 3 -108.614662579710824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7009 %
Double Excitation Contribution (+/-): 0.2297 % / 1.0694 %
||T1||/||T2|| : 8.7164
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 | | 0.975009 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.025054 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048203 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8670 %
Double Excitation Contribution (+/-): 0.1805 % / 0.9525 %
||T1||/||T2|| : 9.3412
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 | | 0.842843 |
| 5 3 | 2 1 | 42 | | 0.332260 |
| 5 3 | 3 1 | 43 | | 0.383761 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.031189 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.027048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3426 %
Double Excitation Contribution (+/-): 0.2251 % / 1.4323 %
||T1||/||T2|| : 7.7029
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 | | -0.467985 |
| 5 3 | 2 1 | 42 | | 0.735466 |
| 5 3 | 3 1 | 43 | | 0.372107 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.027006 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.032119 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.033488 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.038930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198336
Printed all double excitations greater than 0.025748
*******************************************************************************
--------------------------
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 0.2414107759 6.5691213756
2 0.2613912962 7.1128189887
3 0.7532263494 20.4963315906
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.055902960992256
@@ 8 2 -109.035922440749175
@@ 8 3 -108.544087387498209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1286 %
Double Excitation Contribution : 2.8714 %
||T1||/||T2|| : 5.8160
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 | | 0.685430 |
| 7 2 | 1 1 | 17 | | -0.685430 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007420 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007420 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.006908 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008886 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007061 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.006907 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008886 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007061 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010629 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.026050 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.016254 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.014980 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011018 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008129 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009767 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007980 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019050 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.022468 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.015787 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011018 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009207 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011843 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008473 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.012071 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.008096 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.026050 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.016254 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.014980 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011018 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008129 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011843 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008473 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009767 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007980 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.012071 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.008096 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010629 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019050 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.022468 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.015787 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011018 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009207 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009962 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008629 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019895 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007393 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011402 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007393 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011092 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019895 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011092 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007779 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006878 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008267 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011402 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009422 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009422 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020686 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020686 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014059 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014059 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008232 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009962 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008629 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011402 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007393 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011402 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007393 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019895 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011092 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019895 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011092 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007779 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006878 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008267 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020686 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009422 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009422 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020686 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014059 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014059 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008232 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010629 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.009666 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011018 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008185 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.013463 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.013560 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.008859 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008693 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014592 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008809 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007275 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011018 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007107 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011843 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007818 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007653 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008473 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.019775 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012288 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010629 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.008859 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011018 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007107 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.019775 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.009666 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008809 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012288 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008693 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011018 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008185 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011843 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007818 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007653 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008473 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.013463 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.013560 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014592 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.006778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9080 %
Double Excitation Contribution : 4.0920 %
||T1||/||T2|| : 4.8413
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 | | 0.682673 |
| 7 2 | 1 1 | 17 | | 0.682673 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049470 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.049928 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049470 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.049928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6787 %
Double Excitation Contribution : 9.3213 %
||T1||/||T2|| : 3.1190
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 | | 0.660371 |
| 7 2 | 2 1 | 18 | | 0.660414 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.069483 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.081653 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.069479 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.081657 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.093920 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.074422 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.074418 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.093916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.190451
Printed all double excitations greater than 0.061062
*******************************************************************************
--------------------------
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 0.1973124286 5.3691443028
2 0.2328099281 6.3350804006
3 0.7502904725 20.4164423164
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.100001308347046
@@ 8 2 -109.064503808830850
@@ 8 3 -108.547023264395037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3238 %
Double Excitation Contribution (+/-): 0.0974 % / 0.5788 %
||T1||/||T2|| : 12.1197
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 | | 0.690117 |
| 7 2 | 1 1 | 17 | | 0.690117 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003462 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003360 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003462 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003360 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003875 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003875 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003315 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003315 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003806 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004618 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003778 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003806 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004618 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003778 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.007207 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007057 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005279 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005515 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004017 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011974 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008715 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007625 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004187 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.007207 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007057 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005279 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005515 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004017 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011974 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003548 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008715 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007625 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004187 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005080 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004330 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010083 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003468 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003624 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004036 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003722 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003597 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005653 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003812 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003943 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004204 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003387 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004007 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005530 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010159 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003536 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004043 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005144 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004612 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003294 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003421 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006264 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008327 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004379 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010066 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006920 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003854 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005080 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004330 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003597 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005530 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003624 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003812 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003943 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010083 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003468 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005653 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004204 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003387 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004007 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004036 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003722 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010066 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005144 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004043 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003294 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004612 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006264 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.008327 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003421 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004379 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006920 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010159 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003536 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003854 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004740 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005268 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.005467 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005599 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.003666 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006713 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004112 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003479 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005697 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003393 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005841 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003921 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003797 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004201 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006625 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003619 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004740 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005268 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.003666 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005697 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006625 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004112 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003619 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003393 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005841 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003921 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003797 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004201 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.005467 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003548 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005599 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006713 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9255 %
Double Excitation Contribution (+/-): 0.1181 % / 0.9564 %
||T1||/||T2|| : 9.5953
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 | | -0.691406 |
| 7 2 | 1 1 | 17 | | 0.691406 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.024699 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025049 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.024699 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5606 %
Double Excitation Contribution (+/-): 0.2336 % / 2.2059 %
||T1||/||T2|| : 6.3240
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 | | 0.680460 |
| 7 2 | 2 1 | 18 | | 0.680420 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.040028 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.040025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197545
Printed all double excitations greater than 0.031237
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 : -109.2973137368998948
Iter. 1: Coupled cluster CC3 energy : -109.3368570990055986
Iter. 2: Coupled cluster CC3 energy : -109.3296214455667013
Iter. 3: Coupled cluster CC3 energy : -109.3308922220751214
Iter. 4: Coupled cluster CC3 energy : -109.3310873323654278
Iter. 5: Coupled cluster CC3 energy : -109.3311611252490110
Iter. 6: Coupled cluster CC3 energy : -109.3312001114615981
Iter. 7: Coupled cluster CC3 energy : -109.3312157098724242
Iter. 8: Coupled cluster CC3 energy : -109.3312180874887787
Iter. 9: Coupled cluster CC3 energy : -109.3312188030493388
Iter. 10: Coupled cluster CC3 energy : -109.3312188292409814
Iter. 11: Coupled cluster CC3 energy : -109.3312190311964684
Iter. 12: Coupled cluster CC3 energy : -109.3312190390255125
CC3 energy converged to within 0.10D-07 is -109.331219039026
Final 2-norm of the CC vector function: 3.39828780D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8573436508
Total RSTAR energy: -109.2973137369
Total CC3 energy: -109.3312190390
+--------------------------------------------+
! 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= 0.598617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3945210262 10.7354632233
2 0.5209034853 14.1745048736
3 0.5360710706 14.5872358650
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.936698012808392
@@ 1 2 -108.810315553768817
@@ 1 3 -108.795147968461379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3941 %
Double Excitation Contribution : 98.6059 %
||T1||/||T2|| : 0.1189
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 | | 0.040268 |
| 2 2 | 1 1 | 55 | | -0.068536 |
| 3 3 | 1 1 | 70 | | -0.068536 |
| 5 5 | 1 1 | 85 | | 0.024267 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363447 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363447 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.757142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.023614
Printed all double excitations greater than 0.198601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1247 %
Double Excitation Contribution : 98.8753 %
||T1||/||T2|| : 0.1067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | -0.039619 |
| 2 2 | 1 1 | 55 | | -0.063789 |
| 3 3 | 1 1 | 70 | | 0.063789 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.395020 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.395020 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.491259 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.491259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8969
Printed all single excitations greater than 0.021211
Printed all double excitations greater than 0.198872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5437 %
Double Excitation Contribution : 87.4563 %
||T1||/||T2|| : 0.3787
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 | | 0.239821 |
| 3 3 | 1 1 | 70 | | -0.239821 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.340122 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.340122 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.236454 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.236454 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.449455 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.449455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.070834
Printed all double excitations greater than 0.187036
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= 0.536071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396449 10.787917
2 0.523709 14.250848
3 0.537847 14.635563
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= 0.537847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396398 10.786527
2 0.523636 14.248873
3 0.537803 14.634371
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.793415782691881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4089 %
Double Excitation Contribution : 98.5911 %
||T1||/||T2|| : 0.1195
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 | | 0.040113 |
| 2 2 | 1 1 | 55 | | -0.068974 |
| 3 3 | 1 1 | 70 | | -0.068974 |
| 5 5 | 1 1 | 85 | | 0.024511 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363518 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363518 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.756858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.023739
Printed all double excitations greater than 0.198586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1947 %
Double Excitation Contribution : 98.8053 %
||T1||/||T2|| : 0.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | -0.039156 |
| 2 2 | 1 1 | 55 | | -0.066499 |
| 3 3 | 1 1 | 70 | | 0.066499 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.385718 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.385718 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.497736 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.497736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8963
Printed all single excitations greater than 0.021861
Printed all double excitations greater than 0.198802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4533 %
Double Excitation Contribution : 86.5467 %
||T1||/||T2|| : 0.3943
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 | | 0.248656 |
| 3 3 | 1 1 | 70 | | -0.248656 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.346614 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.346614 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.230911 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.230911 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.442396 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.442396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.073357
Printed all double excitations greater than 0.186061
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= 0.523636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396821 10.798055
2 0.524248 14.265521
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= 0.524248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396804 10.797580
2 0.524224 14.264849
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.806995457399410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4105 %
Double Excitation Contribution : 98.5895 %
||T1||/||T2|| : 0.1196
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 | | 0.040094 |
| 2 2 | 1 1 | 55 | | -0.069018 |
| 3 3 | 1 1 | 70 | | -0.069018 |
| 5 5 | 1 1 | 85 | | 0.024527 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363530 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363530 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.756813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.023753
Printed all double excitations greater than 0.198585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2153 %
Double Excitation Contribution : 98.7847 %
||T1||/||T2|| : 0.1109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | -0.039067 |
| 2 2 | 1 1 | 55 | | -0.067251 |
| 3 3 | 1 1 | 70 | | 0.067251 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.384023 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.384023 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.498689 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.498689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8960
Printed all single excitations greater than 0.022048
Printed all double excitations greater than 0.198781
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400464 10.897173
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400367 10.894549
Converged root to diff. 0.000096 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.930851716485847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4396 %
Double Excitation Contribution : 98.5604 %
||T1||/||T2|| : 0.1209
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 | | 0.039807 |
| 2 2 | 1 1 | 55 | | -0.069867 |
| 3 3 | 1 1 | 70 | | -0.069867 |
| 5 5 | 1 1 | 85 | | 0.024998 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363699 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363699 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.756271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.023997
Printed all double excitations greater than 0.198555
--------------------------
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= 0.614277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3966633484 10.7937587750
2 0.5253980630 14.2968085548
3 0.5640500995 15.3485839717
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.934555690637666
@@ 1 2 -108.805820976050001
@@ 1 3 -108.767168939504231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5334 %
Double Excitation Contribution (+/-): 0.0752 % / 99.3914 %
||T1||/||T2|| : 0.0732
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 | | 0.047070 |
| 3 3 | 1 1 | 70 | | -0.047070 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.956169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.014607
Printed all double excitations greater than 0.199466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8637 %
Double Excitation Contribution (+/-): 0.4654 % / 1.6709 %
||T1||/||T2|| : 6.7682
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 | | 0.959626 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049814 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.6648 %
Double Excitation Contribution (+/-): 58.8432 % / 5.4920 %
||T1||/||T2|| : 0.7446
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 | | 0.400060 |
| 3 3 | 1 1 | 70 | | 0.400060 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.730917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.119440
Printed all double excitations greater than 0.160418
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= 0.564050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398184 10.835126
2 0.525718 14.305521
3 0.565763 15.395204
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= 0.565763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398133 10.833737
2 0.525708 14.305252
3 0.565729 15.394280
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.765489638870946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5361 %
Double Excitation Contribution (+/-): 0.0752 % / 99.3888 %
||T1||/||T2|| : 0.0734
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 | | 0.047198 |
| 3 3 | 1 1 | 70 | | -0.047198 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.956078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.014643
Printed all double excitations greater than 0.199463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8749 %
Double Excitation Contribution (+/-): 0.4628 % / 1.6623 %
||T1||/||T2|| : 6.7865
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 | | 0.959763 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049677 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197863
Printed all double excitations greater than 0.029156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.0838 %
Double Excitation Contribution (+/-): 56.6210 % / 5.2952 %
||T1||/||T2|| : 0.7843
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 | | 0.414060 |
| 3 3 | 1 1 | 70 | | 0.414060 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.716932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.123424
Printed all double excitations greater than 0.157374
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= 0.525708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399310 10.865788
2 0.525961 14.312132
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= 0.525961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399303 10.865588
2 0.525961 14.312114
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.805258497757990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5390 %
Double Excitation Contribution (+/-): 0.0752 % / 99.3858 %
||T1||/||T2|| : 0.0736
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 | | 0.047342 |
| 3 3 | 1 1 | 70 | | -0.047342 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.956004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.014683
Printed all double excitations greater than 0.199460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8837 %
Double Excitation Contribution (+/-): 0.4608 % / 1.6554 %
||T1||/||T2|| : 6.8009
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 | | 0.959847 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049559 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029095
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402833 10.961654
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402739 10.959080
Converged root to diff. 0.000095 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.928480240135258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5502 %
Double Excitation Contribution (+/-): 0.0751 % / 99.3747 %
||T1||/||T2|| : 0.0744
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 | | 0.047887 |
| 3 3 | 1 1 | 70 | | -0.047887 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.955773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.014835
Printed all double excitations greater than 0.199449
*******************************************************************************
--------------------------
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= 0.614614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4051067799 11.0235162346
2 0.5259595613 14.3120877024
3 0.5398678276 14.6905508783
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.926112259100549
@@ 2 2 -108.805259477690385
@@ 2 3 -108.791351211466690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8762 %
Double Excitation Contribution : 61.1238 %
||T1||/||T2|| : 0.7975
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 | | 0.605741 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.216748 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.574301 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.403133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.124702
Printed all double excitations greater than 0.156363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0355 %
Double Excitation Contribution : 60.9645 %
||T1||/||T2|| : 0.8002
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 | | 0.606758 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.489459 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.533540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.124957
Printed all double excitations greater than 0.156159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9579 %
Double Excitation Contribution : 10.0421 %
||T1||/||T2|| : 2.9930
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 | | 0.922450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.075619 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.070516 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124315 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.147690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.189692
Printed all double excitations greater than 0.063379
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= 0.539868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407077 11.077135
2 0.528307 14.375962
3 0.541146 14.725343
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= 0.541146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407041 11.076140
2 0.528280 14.375219
3 0.541128 14.724839
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.790091130322509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8919 %
Double Excitation Contribution : 60.1081 %
||T1||/||T2|| : 0.8147
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 | | 0.613742 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.215399 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.569643 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.398141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.126320
Printed all double excitations greater than 0.155059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3054 %
Double Excitation Contribution : 60.6946 %
||T1||/||T2|| : 0.8047
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 | | 0.608784 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.478221 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.538917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.125388
Printed all double excitations greater than 0.155813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5193 %
Double Excitation Contribution : 9.4807 %
||T1||/||T2|| : 3.0899
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 | | 0.926658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.075527 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.064641 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.119597 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.136470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.190283
Printed all double excitations greater than 0.061581
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= 0.528280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407370 11.085090
2 0.528660 14.385573
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= 0.528660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407359 11.084799
2 0.528652 14.385354
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.802566995710123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.0563 %
Double Excitation Contribution : 59.9437 %
||T1||/||T2|| : 0.8175
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 | | 0.615030 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.215195 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.568917 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.397283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.126580
Printed all double excitations greater than 0.154847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3262 %
Double Excitation Contribution : 60.6738 %
||T1||/||T2|| : 0.8051
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 | | 0.608927 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.476599 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.539766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.125421
Printed all double excitations greater than 0.155787
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410228 11.162864
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410167 11.161198
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.921052529481869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5586 %
Double Excitation Contribution : 58.4414 %
||T1||/||T2|| : 0.8433
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 | | 0.626665 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.213255 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.561966 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.389710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.128932
Printed all double excitations greater than 0.152894
*******************************************************************************
--------------------------
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= 0.544709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3739716707 10.1762868149
2 0.4232973048 11.5185055948
3 0.4760081508 12.9528406797
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.957247368329561
@@ 2 2 -108.907921734268299
@@ 2 3 -108.855210888181560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9397 %
Double Excitation Contribution (+/-): 0.1716 % / 7.8887 %
||T1||/||T2|| : 3.3774
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 | | 0.937838 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.177754 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.165285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191770
Printed all double excitations greater than 0.056781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8038 %
Double Excitation Contribution (+/-): 19.0457 % / 75.1505 %
||T1||/||T2|| : 0.2482
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 | | -0.051315 |
| 2 1 | 1 2 | 16 | | 0.151581 |
| 6 5 | 1 1 | 66 | | 0.154964 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.417316 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.591629 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.555811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.048182
Printed all double excitations greater than 0.194109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1347 %
Double Excitation Contribution (+/-): 29.9969 % / 39.8685 %
||T1||/||T2|| : 0.6568
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 | | 0.526040 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.527143 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.407403 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.434862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.109790
Printed all double excitations greater than 0.167171
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= 0.476008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374649 10.194709
2 0.426041 11.593177
3 0.478892 13.031305
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= 0.478892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374622 10.193983
2 0.425930 11.590136
3 0.478774 13.028106
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= 0.478774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374622 10.193994
2 0.425934 11.590256
3 0.478779 13.028235
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.852440212554086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2336 %
Double Excitation Contribution (+/-): 0.1722 % / 7.5942 %
||T1||/||T2|| : 3.4461
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 | | 0.939360 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.174561 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.160296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192077
Printed all double excitations greater than 0.055737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7466 %
Double Excitation Contribution (+/-): 18.7463 % / 75.5072 %
||T1||/||T2|| : 0.2469
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 | | -0.052639 |
| 2 1 | 1 2 | 16 | | 0.154251 |
| 6 5 | 1 1 | 66 | | 0.149994 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.413909 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.591293 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.560354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.047944
Printed all double excitations greater than 0.194168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9059 %
Double Excitation Contribution (+/-): 30.4832 % / 40.6109 %
||T1||/||T2|| : 0.6376
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 | | 0.514348 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.531289 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.414978 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.436226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.107528
Printed all double excitations greater than 0.168635
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= 0.425934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375108 10.207218
2 0.427949 11.645098
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= 0.427949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375106 10.207152
2 0.427875 11.643059
Converged root to diff. 0.000075 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.903344482999955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4421 %
Double Excitation Contribution (+/-): 0.1729 % / 7.3850 %
||T1||/||T2|| : 3.4973
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 | | 0.940437 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.172214 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.156715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192294
Printed all double excitations greater than 0.054983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7154 %
Double Excitation Contribution (+/-): 18.5297 % / 75.7549 %
||T1||/||T2|| : 0.2462
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 | | -0.053646 |
| 2 1 | 1 2 | 16 | | 0.156162 |
| 6 5 | 1 1 | 66 | | 0.146579 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.411426 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.591086 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.563494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.047814
Printed all double excitations greater than 0.194201
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375556 10.219401
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375556 10.219403
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.955662894780943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6287 %
Double Excitation Contribution (+/-): 0.1741 % / 7.1973 %
||T1||/||T2|| : 3.5449
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 | | 0.941404 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.170044 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.153507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192488
Printed all double excitations greater than 0.054300
*******************************************************************************
--------------------------
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= 0.614614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4051067799 11.0235162346
2 0.5259595613 14.3120877024
3 0.5398678276 14.6905508783
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.926112259100535
@@ 3 2 -108.805259477690385
@@ 3 3 -108.791351211466676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8762 %
Double Excitation Contribution : 61.1238 %
||T1||/||T2|| : 0.7975
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 | | 0.605741 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.574301 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.216748 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.403133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.124702
Printed all double excitations greater than 0.156363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0355 %
Double Excitation Contribution : 60.9645 %
||T1||/||T2|| : 0.8002
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 | | 0.606758 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.533540 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.489459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.124957
Printed all double excitations greater than 0.156159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9579 %
Double Excitation Contribution : 10.0421 %
||T1||/||T2|| : 2.9930
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 | | 0.922450 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.075619 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124315 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.070516 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.147690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.189692
Printed all double excitations greater than 0.063379
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= 0.539868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407077 11.077135
2 0.528307 14.375962
3 0.541146 14.725343
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= 0.541146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407041 11.076140
2 0.528280 14.375219
3 0.541128 14.724839
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.790091130322509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8919 %
Double Excitation Contribution : 60.1081 %
||T1||/||T2|| : 0.8147
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 | | 0.613742 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.569643 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.215399 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.398141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.126320
Printed all double excitations greater than 0.155059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3054 %
Double Excitation Contribution : 60.6946 %
||T1||/||T2|| : 0.8047
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 | | 0.608784 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.538917 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.478221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.125388
Printed all double excitations greater than 0.155813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5193 %
Double Excitation Contribution : 9.4807 %
||T1||/||T2|| : 3.0899
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 | | 0.926658 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.075527 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.119597 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.064641 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.136470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.190283
Printed all double excitations greater than 0.061581
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= 0.528280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407370 11.085090
2 0.528660 14.385573
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= 0.528660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407359 11.084799
2 0.528652 14.385354
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.802566995710123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.0563 %
Double Excitation Contribution : 59.9437 %
||T1||/||T2|| : 0.8175
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 | | 0.615030 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.568917 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.215195 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.397283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.126580
Printed all double excitations greater than 0.154847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3262 %
Double Excitation Contribution : 60.6738 %
||T1||/||T2|| : 0.8051
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 | | 0.608927 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.539766 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.476599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.125421
Printed all double excitations greater than 0.155787
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410228 11.162864
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410167 11.161198
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.921052529481855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5586 %
Double Excitation Contribution : 58.4414 %
||T1||/||T2|| : 0.8433
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 | | 0.626665 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.561966 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.213255 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.389710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.128932
Printed all double excitations greater than 0.152894
*******************************************************************************
--------------------------
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= 0.544709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3739716707 10.1762868149
2 0.4232973048 11.5185055948
3 0.4760081508 12.9528406797
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.957247368329561
@@ 3 2 -108.907921734268299
@@ 3 3 -108.855210888181574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9397 %
Double Excitation Contribution (+/-): 0.1716 % / 7.8887 %
||T1||/||T2|| : 3.3774
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 | | 0.937838 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.177754 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.165285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191770
Printed all double excitations greater than 0.056781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8038 %
Double Excitation Contribution (+/-): 19.0457 % / 75.1505 %
||T1||/||T2|| : 0.2482
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 | | -0.051315 |
| 3 1 | 1 2 | 16 | | 0.151581 |
| 7 5 | 1 1 | 66 | | 0.154964 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.591629 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.417316 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.555811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.048182
Printed all double excitations greater than 0.194109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1347 %
Double Excitation Contribution (+/-): 29.9969 % / 39.8685 %
||T1||/||T2|| : 0.6568
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 | | 0.526040 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.407403 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.527143 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.434862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.109790
Printed all double excitations greater than 0.167171
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= 0.476008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374649 10.194709
2 0.426041 11.593177
3 0.478892 13.031305
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= 0.478892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374622 10.193983
2 0.425930 11.590136
3 0.478774 13.028106
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= 0.478774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374622 10.193994
2 0.425934 11.590256
3 0.478779 13.028235
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.852440212554086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2336 %
Double Excitation Contribution (+/-): 0.1722 % / 7.5942 %
||T1||/||T2|| : 3.4461
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 | | 0.939360 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.174561 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.160296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192077
Printed all double excitations greater than 0.055737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7466 %
Double Excitation Contribution (+/-): 18.7463 % / 75.5072 %
||T1||/||T2|| : 0.2469
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 | | -0.052639 |
| 3 1 | 1 2 | 16 | | 0.154251 |
| 7 5 | 1 1 | 66 | | 0.149994 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.591293 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.413909 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.560354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.047944
Printed all double excitations greater than 0.194168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9059 %
Double Excitation Contribution (+/-): 30.4832 % / 40.6109 %
||T1||/||T2|| : 0.6376
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 | | 0.514348 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.414978 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.531289 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.436226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.107528
Printed all double excitations greater than 0.168635
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= 0.425934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375108 10.207218
2 0.427949 11.645098
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= 0.427949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375106 10.207152
2 0.427875 11.643059
Converged root to diff. 0.000075 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.903344482999941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4421 %
Double Excitation Contribution (+/-): 0.1729 % / 7.3850 %
||T1||/||T2|| : 3.4973
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 | | 0.940437 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.172214 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.156715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.192294
Printed all double excitations greater than 0.054983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7154 %
Double Excitation Contribution (+/-): 18.5297 % / 75.7549 %
||T1||/||T2|| : 0.2462
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 | | -0.053646 |
| 3 1 | 1 2 | 16 | | 0.156162 |
| 7 5 | 1 1 | 66 | | 0.146579 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.591086 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.411426 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.563494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.047814
Printed all double excitations greater than 0.194201
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375556 10.219401
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375556 10.219403
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.955662894780943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6287 %
Double Excitation Contribution (+/-): 0.1741 % / 7.1973 %
||T1||/||T2|| : 3.5449
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 | | 0.941404 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.170044 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.153507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192488
Printed all double excitations greater than 0.054300
*******************************************************************************
--------------------------
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= 0.624020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4624815491 12.5847631223
2 0.5197136772 14.1421285500
3 0.5353240674 14.5669088743
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.868737489937203
@@ 4 2 -108.811505361804763
@@ 4 3 -108.795894971644458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0295 %
Double Excitation Contribution : 99.9705 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | -0.011529 |
| 2 3 | 11 1 | 42 | | -0.003642 |
| 3 2 | 4 1 | 20 | | 0.011529 |
| 3 2 | 11 1 | 27 | | 0.003642 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482785 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482785 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482785 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.003435
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5850 %
Double Excitation Contribution : 99.4150 %
||T1||/||T2|| : 0.0767
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 | | -0.045774 |
| 3 2 | 1 1 | 17 | | -0.045774 |
| 4 1 | 1 2 | 9 | | -0.029070 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.582709 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.214455 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.499230 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.499230 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.214455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.015298
Printed all double excitations greater than 0.199414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9012 %
Double Excitation Contribution : 93.0988 %
||T1||/||T2|| : 0.2723
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 | | 0.177790 |
| 3 2 | 1 1 | 17 | | 0.177790 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.359572 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.594736 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.594736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.052540
Printed all double excitations greater than 0.192975
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= 0.535324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464983 12.652826
2 0.523742 14.251752
3 0.537868 14.636133
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= 0.537868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464913 12.650922
2 0.523632 14.248760
3 0.537798 14.634215
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.793421510194904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0296 %
Double Excitation Contribution : 99.9704 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | -0.011548 |
| 2 3 | 11 1 | 42 | | -0.003644 |
| 3 2 | 4 1 | 20 | | 0.011548 |
| 3 2 | 11 1 | 27 | | 0.003644 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482709 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482709 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482709 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.003440
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6398 %
Double Excitation Contribution : 99.3602 %
||T1||/||T2|| : 0.0802
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 | | -0.048680 |
| 3 2 | 1 1 | 17 | | -0.048680 |
| 4 1 | 1 2 | 9 | | -0.028608 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.563808 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.220387 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.506951 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.506951 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.220387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.015997
Printed all double excitations greater than 0.199359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6934 %
Double Excitation Contribution : 92.3066 %
||T1||/||T2|| : 0.2887
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 | | 0.188042 |
| 3 2 | 1 1 | 17 | | 0.188042 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.349008 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.596555 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.596555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.055474
Printed all double excitations greater than 0.192153
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= 0.523632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465302 12.661515
2 0.524247 14.265498
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= 0.524247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465285 12.661058
2 0.524221 14.264787
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.806997753285160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0296 %
Double Excitation Contribution : 99.9704 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | -0.011549 |
| 2 3 | 11 1 | 42 | | -0.003645 |
| 3 2 | 4 1 | 20 | | 0.011549 |
| 3 2 | 11 1 | 27 | | 0.003645 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482703 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482703 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482703 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.003440
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6496 %
Double Excitation Contribution : 99.3504 %
||T1||/||T2|| : 0.0809
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 | | -0.049172 |
| 3 2 | 1 1 | 17 | | -0.049172 |
| 4 1 | 1 2 | 9 | | -0.028551 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.561317 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.220889 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.508025 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.508025 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.220889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.016120
Printed all double excitations greater than 0.199349
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466860 12.703901
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466818 12.702774
Converged root to diff. 0.000041 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.864400680220754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0297 %
Double Excitation Contribution : 99.9703 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | -0.011564 |
| 2 3 | 11 1 | 42 | | -0.003647 |
| 3 2 | 4 1 | 20 | | 0.011564 |
| 3 2 | 11 1 | 27 | | 0.003647 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482659 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482659 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482659 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.003445
Printed all double excitations greater than 0.199970
*******************************************************************************
--------------------------
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= 0.618042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3965472003 10.7905982247
2 0.4479263829 12.1886969025
3 0.5135878615 13.9754366257
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.934671838725464
@@ 4 2 -108.883292656139503
@@ 4 3 -108.817631177492942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5331 %
Double Excitation Contribution (+/-): 0.0752 % / 99.3917 %
||T1||/||T2|| : 0.0732
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 | | -0.047054 |
| 3 2 | 1 1 | 17 | | -0.047054 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483486 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472691 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472691 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.014602
Printed all double excitations greater than 0.199466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9515 %
Double Excitation Contribution (+/-): 0.2189 % / 97.8296 %
||T1||/||T2|| : 0.1411
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 | | 0.093770 |
| 3 2 | 1 1 | 17 | | -0.093770 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.469903 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.469105 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.469105 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.469903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.027939
Printed all double excitations greater than 0.198039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0181 %
Double Excitation Contribution (+/-): 0.7544 % / 97.2275 %
||T1||/||T2|| : 0.1435
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 | | 0.093983 |
| 3 2 | 1 1 | 17 | | -0.093983 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.887640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8975
Printed all single excitations greater than 0.028412
Printed all double excitations greater than 0.197972
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= 0.513588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399660 10.875310
2 0.451636 12.289634
3 0.518342 14.104809
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= 0.518342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399524 10.871608
2 0.451474 12.285233
3 0.518137 14.099230
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= 0.518137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399530 10.871769
2 0.451481 12.285422
3 0.518146 14.099470
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.813073051705828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5404 %
Double Excitation Contribution (+/-): 0.0751 % / 99.3845 %
||T1||/||T2|| : 0.0737
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 | | -0.047411 |
| 3 2 | 1 1 | 17 | | -0.047411 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483462 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472521 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472521 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.014702
Printed all double excitations greater than 0.199459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0274 %
Double Excitation Contribution (+/-): 0.2161 % / 97.7565 %
||T1||/||T2|| : 0.1439
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 | | 0.095610 |
| 3 2 | 1 1 | 17 | | -0.095610 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472102 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.468048 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.468048 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.472102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.028477
Printed all double excitations greater than 0.197962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2373 %
Double Excitation Contribution (+/-): 0.7700 % / 96.9928 %
||T1||/||T2|| : 0.1513
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 | | 0.099333 |
| 3 2 | 1 1 | 17 | | -0.099333 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.887205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8983
Printed all single excitations greater than 0.029915
Printed all double excitations greater than 0.197750
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= 0.451481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401413 10.923004
2 0.453694 12.345642
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= 0.453694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401352 10.921337
2 0.453623 12.343717
Converged root to diff. 0.000071 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.877595755871937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5454 %
Double Excitation Contribution (+/-): 0.0752 % / 99.3794 %
||T1||/||T2|| : 0.0741
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 | | -0.047657 |
| 3 2 | 1 1 | 17 | | -0.047657 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483467 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472398 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472398 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.014771
Printed all double excitations greater than 0.199454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0761 %
Double Excitation Contribution (+/-): 0.2146 % / 97.7093 %
||T1||/||T2|| : 0.1456
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 | | 0.096773 |
| 3 2 | 1 1 | 17 | | -0.096773 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473377 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.467347 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.467347 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.473377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.028817
Printed all double excitations greater than 0.197913
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402777 10.960131
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402739 10.959091
Converged root to diff. 0.000038 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.928479856796031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5487 %
Double Excitation Contribution (+/-): 0.0752 % / 99.3761 %
||T1||/||T2|| : 0.0743
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 | | -0.047813 |
| 3 2 | 1 1 | 17 | | -0.047813 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483466 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472321 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472321 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.014815
Printed all double excitations greater than 0.199451
*******************************************************************************
--------------------------
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= 0.573296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2478394582 6.7440547202
2 0.3877947388 10.5524316332
3 0.5581433689 15.1878536561
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.083379580797953
@@ 5 2 -108.943424300186422
@@ 5 3 -108.773075670100482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7533 %
Double Excitation Contribution : 4.2467 %
||T1||/||T2|| : 4.7485
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 | | 0.684144 |
| 7 3 | 1 1 | 73 | | -0.684144 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.060727 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057063 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.060727 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2063 %
Double Excitation Contribution : 3.7937 %
||T1||/||T2|| : 5.0358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 30 | | -0.250275 |
| 5 1 | 3 2 | 31 | | -0.214695 |
| 6 2 | 1 1 | 57 | | 0.634510 |
| 7 3 | 1 1 | 73 | | 0.634510 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056677 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4221 %
Double Excitation Contribution : 7.5779 %
||T1||/||T2|| : 3.4923
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 | | 0.923200 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.072437 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.056263 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.091418 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.091418 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057094 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.192273
Printed all double excitations greater than 0.055056
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= 0.558143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248099 6.751119
2 0.388521 10.572207
3 0.558267 15.191210
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= 0.558267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248097 6.751064
2 0.388516 10.572061
3 0.558266 15.191188
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.772953131918044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7541 %
Double Excitation Contribution : 4.2459 %
||T1||/||T2|| : 4.7489
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 | | 0.684139 |
| 7 3 | 1 1 | 73 | | -0.684139 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.060653 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057020 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.060653 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2031 %
Double Excitation Contribution : 3.7969 %
||T1||/||T2|| : 5.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 30 | | -0.250906 |
| 5 1 | 3 2 | 31 | | -0.215214 |
| 6 2 | 1 1 | 57 | | 0.634166 |
| 7 3 | 1 1 | 73 | | 0.634166 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056654 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196166
Printed all double excitations greater than 0.038971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4341 %
Double Excitation Contribution : 7.5659 %
||T1||/||T2|| : 3.4953
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 | | 0.923195 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.072348 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.056210 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.091318 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.091318 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057043 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.192285
Printed all double excitations greater than 0.055012
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= 0.388516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250743 6.823068
2 0.395606 10.764977
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= 0.395606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250642 6.820315
2 0.395343 10.757820
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= 0.395343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250646 6.820412
2 0.395352 10.758064
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.935867456866305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7642 %
Double Excitation Contribution : 4.2358 %
||T1||/||T2|| : 4.7548
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 | | 0.684041 |
| 7 3 | 1 1 | 73 | | -0.684041 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.059734 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056627 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.059734 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.056627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1730 %
Double Excitation Contribution : 3.8270 %
||T1||/||T2|| : 5.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 30 | | -0.257069 |
| 5 1 | 3 2 | 31 | | -0.220257 |
| 6 2 | 1 1 | 57 | | 0.630754 |
| 7 3 | 1 1 | 73 | | 0.630754 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056379 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039125
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252578 6.872997
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252555 6.872370
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.078664079593338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7735 %
Double Excitation Contribution : 4.2265 %
||T1||/||T2|| : 4.7603
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 | | 0.683981 |
| 7 3 | 1 1 | 73 | | -0.683981 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.059061 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056304 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.059061 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.056304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041117
*******************************************************************************
--------------------------
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= 0.521973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1467231897 3.9925410866
2 0.1922777932 5.2321449065
3 0.5134559582 13.9718473525
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.184495849355329
@@ 5 2 -109.138941245801618
@@ 5 3 -108.817763080861681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3245 %
Double Excitation Contribution (+/-): 0.1705 % / 0.5049 %
||T1||/||T2|| : 12.1262
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 | | 0.688572 |
| 7 3 | 1 1 | 73 | | 0.688572 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003313 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003313 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003809 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004740 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003795 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004025 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003809 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004740 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003795 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004025 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010710 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005075 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008199 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004629 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003707 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004189 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004551 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004142 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004142 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004551 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003866 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008199 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008979 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004819 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004629 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007108 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005498 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003890 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003327 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003340 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004091 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010710 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005075 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003707 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004189 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005509 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004346 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006435 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003772 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006435 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003772 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010712 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004123 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003321 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005806 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010712 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003321 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005806 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005083 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003708 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004081 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004217 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004496 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011304 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003964 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005356 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004076 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007165 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009201 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010973 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007215 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010973 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007215 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006892 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003953 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003711 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003374 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004076 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005509 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004346 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010712 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003321 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003772 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004217 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004496 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006435 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003772 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005806 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010712 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004123 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003321 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005806 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005083 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003708 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004081 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006435 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010973 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007215 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005356 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006892 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003953 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003711 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004076 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007165 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009201 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010973 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007215 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011304 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003964 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003374 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004076 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003866 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008979 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004819 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004091 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007108 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005498 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003890 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003327 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2811 %
Double Excitation Contribution (+/-): 0.1135 % / 0.6053 %
||T1||/||T2|| : 11.7517
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 | | -0.691953 |
| 7 3 | 1 1 | 73 | | 0.691953 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003683 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004629 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003651 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003914 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003683 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004629 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003651 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003914 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010140 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004651 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007895 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012347 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007105 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005663 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004153 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003662 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009825 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007019 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004013 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005061 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004117 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003970 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004205 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004373 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004373 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005410 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007895 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004409 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012347 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004355 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007105 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009825 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007019 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005061 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004117 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003970 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004205 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005663 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010140 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004651 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004153 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003662 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004013 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005279 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004409 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.006048 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003755 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003631 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010818 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004137 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003558 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005835 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003881 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004471 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003810 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004043 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004535 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004296 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.011468 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003915 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004058 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005183 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004842 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004374 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.007400 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003403 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009435 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010825 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007135 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003493 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004062 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005279 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004409 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003881 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004535 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004296 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006048 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003755 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003631 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010818 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004137 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003558 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005835 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004471 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003810 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004043 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003493 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005183 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004842 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004058 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003403 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004374 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007400 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009435 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010825 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007135 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011468 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003915 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004062 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005143 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005697 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006861 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005778 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004767 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006334 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004361 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005143 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005697 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005410 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006861 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004409 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004355 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005778 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004767 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006334 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.003392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5655 %
Double Excitation Contribution (+/-): 0.3739 % / 2.0606 %
||T1||/||T2|| : 6.3306
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 | | 0.874505 |
| 5 1 | 2 2 | 30 | | 0.303990 |
| 5 1 | 3 2 | 31 | | 0.326101 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043646 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043646 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.044444 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.044444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197551
Printed all double excitations greater than 0.031206
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= 0.513456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146772 3.993873
2 0.192382 5.234985
3 0.513497 13.972968
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.817721900910769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3245 %
Double Excitation Contribution (+/-): 0.1705 % / 0.5049 %
||T1||/||T2|| : 12.1263
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 | | 0.688572 |
| 7 3 | 1 1 | 73 | | 0.688572 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003313 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003313 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003809 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004739 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003795 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004024 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003809 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004739 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003795 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004024 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010710 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005075 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008199 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004629 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003707 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004190 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004551 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004141 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004141 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004551 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003866 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008199 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008980 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004819 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004629 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007108 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005498 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003890 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003327 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003340 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004091 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010710 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005075 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003707 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004190 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005509 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004346 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006435 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003772 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006435 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003772 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010712 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004123 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003321 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005806 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010712 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003321 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005806 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005083 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003708 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004081 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004216 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004496 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011303 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003964 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005356 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004077 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007165 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009201 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010973 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007215 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010973 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007215 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006892 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003953 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003711 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003374 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004076 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005509 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004346 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010712 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003321 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003772 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004216 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004496 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006435 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003772 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005806 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010712 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004123 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003321 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005806 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005083 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003708 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004081 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006435 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010973 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007215 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005356 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006892 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003953 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003711 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004077 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007165 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009201 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010973 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007215 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011303 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003964 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003374 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004076 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003866 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008980 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004819 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004091 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007108 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005498 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003890 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003327 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2813 %
Double Excitation Contribution (+/-): 0.1135 % / 0.6052 %
||T1||/||T2|| : 11.7536
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 | | -0.691949 |
| 7 3 | 1 1 | 73 | | 0.691949 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003684 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004629 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003652 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003914 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003684 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004629 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003652 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003914 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010132 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004649 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007897 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012357 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007111 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005666 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004150 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003658 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009820 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007018 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004011 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005060 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004116 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003969 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004204 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004373 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004373 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005409 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007897 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004405 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012357 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004353 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007111 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009820 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007018 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005060 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004116 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003969 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004204 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005666 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010132 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004649 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004150 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003658 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004011 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005279 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004409 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.006046 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003755 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003631 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010814 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004137 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003558 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005834 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003882 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004469 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003808 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004042 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004539 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004294 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.011462 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003913 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004058 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005182 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004840 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004366 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.007394 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003403 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009430 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010820 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007135 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003492 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004061 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005279 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004409 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003882 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004539 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004294 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006046 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003755 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003631 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010814 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004137 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003558 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005834 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004469 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003808 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004042 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003492 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005182 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004840 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004058 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003403 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004366 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007394 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009430 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010820 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007135 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011462 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003913 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004061 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005143 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005695 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006856 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005776 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004765 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006332 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004360 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005143 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005695 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005409 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006856 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004405 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004353 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005776 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004765 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006332 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.003391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5672 %
Double Excitation Contribution (+/-): 0.3736 % / 2.0592 %
||T1||/||T2|| : 6.3328
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 | | 0.874520 |
| 5 1 | 2 2 | 30 | | 0.303979 |
| 5 1 | 3 2 | 31 | | 0.326106 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043627 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043627 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.044425 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.044425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031195
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= 0.192382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148562 4.042576
2 0.195600 5.322544
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= 0.195600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148548 4.042207
2 0.195574 5.321842
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.135644929888500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3313 %
Double Excitation Contribution (+/-): 0.1697 % / 0.4990 %
||T1||/||T2|| : 12.1877
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 | | 0.688342 |
| 7 3 | 1 1 | 73 | | 0.688342 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003326 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003326 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003819 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004740 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003805 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004025 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003819 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004740 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003805 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004025 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010559 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005005 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008036 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004553 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003603 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004162 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004487 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003993 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003993 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004487 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003978 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008036 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009038 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004898 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004553 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007007 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005443 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003862 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003305 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003310 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004133 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010559 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005005 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003603 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004162 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005494 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004343 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006387 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003787 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003774 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006387 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003774 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010652 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004106 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003314 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005796 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010652 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003314 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005796 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005037 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003663 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004074 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004168 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004425 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011150 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003923 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005353 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003921 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007053 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009099 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010917 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007205 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010917 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007205 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006859 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003948 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003703 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003378 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004066 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005494 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004343 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010652 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003314 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003774 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004168 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004425 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006387 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003787 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003774 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005796 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010652 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004106 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003314 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005796 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005037 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003663 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004074 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006387 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010917 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007205 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005353 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006859 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003948 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003703 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003921 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007053 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009099 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010917 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007205 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011150 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003923 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003378 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004066 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003978 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009038 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004898 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004133 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007007 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005443 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003862 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003305 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2844 %
Double Excitation Contribution (+/-): 0.1118 % / 0.6038 %
||T1||/||T2|| : 11.7787
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 | | -0.691732 |
| 7 3 | 1 1 | 73 | | 0.691732 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003705 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004643 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003671 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003925 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003705 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004643 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003671 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003925 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009984 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004573 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008230 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012626 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007361 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005790 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004040 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003538 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009758 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006994 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003977 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005046 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004102 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003936 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004177 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004312 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004312 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005215 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008230 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004329 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012626 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004249 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007361 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009758 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006994 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005046 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004102 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003936 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004177 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005790 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009984 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004573 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004040 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003538 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003977 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005269 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004409 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005994 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003750 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003633 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010752 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004126 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003555 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005825 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003885 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004443 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003765 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004040 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004499 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004241 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.011348 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003884 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004068 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005191 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004831 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004170 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.007297 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003404 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009350 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010756 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007122 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003484 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004049 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005269 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004409 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003885 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004499 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004241 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005994 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003750 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003633 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010752 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004126 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003555 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005825 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004443 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003765 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004040 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003484 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005191 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004831 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004068 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003404 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004170 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007297 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009350 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010756 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007122 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011348 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003884 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004049 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005117 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005667 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006770 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005769 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004737 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006300 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004353 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005117 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005667 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005215 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006770 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004329 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004249 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005769 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004737 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006300 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.003384
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148778 4.048454
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148777 4.048429
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.182442012103635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3323 %
Double Excitation Contribution (+/-): 0.1695 % / 0.4983 %
||T1||/||T2|| : 12.1966
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 | | 0.688325 |
| 7 3 | 1 1 | 73 | | 0.688325 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003325 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003325 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003816 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004740 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003804 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004025 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003816 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004740 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003804 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004025 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010538 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004995 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008014 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004542 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003595 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004158 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004479 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003977 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003977 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004479 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003984 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008014 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009043 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004904 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004542 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006990 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005434 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003857 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003300 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003304 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004138 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010538 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004995 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003595 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004158 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005491 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004343 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006382 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003786 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003774 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006382 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003774 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010643 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004105 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003313 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005795 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010643 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003313 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005795 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005031 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003659 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004073 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004161 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004417 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011134 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003918 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005353 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003908 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007042 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009088 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010911 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007203 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010911 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007203 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006852 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003946 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003701 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003378 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004064 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005491 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004343 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010643 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003313 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003774 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004161 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004417 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006382 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003786 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003774 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005795 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010643 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004105 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003313 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005795 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005031 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003659 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004073 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006382 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010911 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007203 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005353 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006852 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003946 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003701 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003908 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007042 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009088 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010911 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007203 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011134 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003918 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003378 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004064 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003984 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009043 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004904 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004138 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006990 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005434 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003857 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003300 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003269
*******************************************************************************
--------------------------
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= 0.704393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466325829 6.7112139708
2 0.5452266602 14.8363721321
3 0.6574305221 17.8895945281
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.084586456170484
@@ 6 2 -108.785992378829079
@@ 6 3 -108.673788516931609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6810 %
Double Excitation Contribution : 7.3190 %
||T1||/||T2|| : 3.5585
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 | | 0.948700 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.061000 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.155397 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.096078 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192542
Printed all double excitations greater than 0.054107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2499 %
Double Excitation Contribution : 6.7501 %
||T1||/||T2|| : 3.7168
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 | | 0.900110 |
| 5 2 | 2 1 | 34 | | 0.202673 |
| 5 2 | 3 1 | 35 | | 0.259979 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.107400 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053114 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.059307 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3568 %
Double Excitation Contribution : 65.6432 %
||T1||/||T2|| : 0.7235
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 | | -0.124629 |
| 5 2 | 1 1 | 33 | | 0.192385 |
| 5 2 | 2 1 | 34 | | -0.130118 |
| 6 1 | 1 1 | 1 | | -0.490389 |
| 6 1 | 1 2 | 17 | | 0.122971 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.587354 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.202201 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.437257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.117229
Printed all double excitations greater than 0.162041
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= 0.657431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247032 6.722082
2 0.546024 14.858059
3 0.659258 17.939329
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= 0.659258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247018 6.721691
2 0.545996 14.857297
3 0.659190 17.937462
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.672029427066150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7126 %
Double Excitation Contribution : 7.2874 %
||T1||/||T2|| : 3.5668
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 | | 0.948846 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060850 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.155022 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.095815 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192575
Printed all double excitations greater than 0.053990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2941 %
Double Excitation Contribution : 6.7059 %
||T1||/||T2|| : 3.7299
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 | | 0.900219 |
| 5 2 | 2 1 | 34 | | 0.202899 |
| 5 2 | 3 1 | 35 | | 0.260344 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.106412 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053075 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.059189 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193178
Printed all double excitations greater than 0.051792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7766 %
Double Excitation Contribution : 65.2234 %
||T1||/||T2|| : 0.7302
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 | | -0.124939 |
| 5 2 | 1 1 | 33 | | 0.192960 |
| 5 2 | 2 1 | 34 | | -0.134291 |
| 6 1 | 1 1 | 1 | | -0.492640 |
| 6 1 | 1 2 | 17 | | 0.122702 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.585380 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.200876 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.435917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.117943
Printed all double excitations greater than 0.161522
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= 0.545996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247918 6.746194
2 0.547754 14.905144
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= 0.547754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247906 6.745857
2 0.547730 14.904490
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.783489080232400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7856 %
Double Excitation Contribution : 7.2144 %
||T1||/||T2|| : 3.5862
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 | | 0.949186 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060511 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.154143 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.095192 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.192651
Printed all double excitations greater than 0.053719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3902 %
Double Excitation Contribution : 6.6098 %
||T1||/||T2|| : 3.7589
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 | | 0.900452 |
| 5 2 | 2 1 | 34 | | 0.203409 |
| 5 2 | 3 1 | 35 | | 0.261134 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.104271 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.052983 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058925 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193277
Printed all double excitations greater than 0.051419
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249943 6.801296
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249932 6.800990
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.081287239285842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9482 %
Double Excitation Contribution : 7.0518 %
||T1||/||T2|| : 3.6305
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 | | 0.949947 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059744 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.152167 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.093781 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192819
Printed all double excitations greater than 0.053111
*******************************************************************************
--------------------------
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= 0.682651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035496557 5.5388678860
2 0.5169015700 14.0656072213
3 0.6208324258 16.8937096676
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.127669383363695
@@ 6 2 -108.814317468976569
@@ 6 3 -108.710386613257270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4049 %
Double Excitation Contribution (+/-): 0.2884 % / 1.3067 %
||T1||/||T2|| : 7.8545
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 | | 0.975024 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031913 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056802 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028813 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3756 %
Double Excitation Contribution (+/-): 0.2386 % / 1.3858 %
||T1||/||T2|| : 7.7821
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 | | 0.863457 |
| 5 2 | 2 1 | 34 | | 0.304365 |
| 5 2 | 3 1 | 35 | | 0.358626 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.049656 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.037770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1065 %
Double Excitation Contribution (+/-): 14.9524 % / 69.9411 %
||T1||/||T2|| : 0.4218
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 | | 0.185491 |
| 6 1 | 1 1 | 1 | | -0.306864 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.517914 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.365575 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.584279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.077734
Printed all double excitations greater than 0.184275
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= 0.620832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204082 5.553353
2 0.517820 14.090592
3 0.623514 16.966677
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= 0.623514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204065 5.552883
2 0.517787 14.089707
3 0.623402 16.963628
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= 0.623402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204065 5.552903
2 0.517789 14.089744
3 0.623406 16.963745
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.707812853492385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4119 %
Double Excitation Contribution (+/-): 0.2869 % / 1.3011 %
||T1||/||T2|| : 7.8721
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 | | 0.975028 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031936 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056640 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028725 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3918 %
Double Excitation Contribution (+/-): 0.2370 % / 1.3712 %
||T1||/||T2|| : 7.8219
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 | | 0.863026 |
| 5 2 | 2 1 | 34 | | 0.304920 |
| 5 2 | 3 1 | 35 | | 0.359280 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.048985 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.037493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5846 %
Double Excitation Contribution (+/-): 14.7144 % / 69.7010 %
||T1||/||T2|| : 0.4297
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 | | 0.188077 |
| 6 1 | 1 1 | 1 | | -0.313484 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.514870 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.362482 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.584844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.078955
Printed all double excitations greater than 0.183756
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= 0.517789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204897 5.575526
2 0.519216 14.128583
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= 0.519216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204889 5.575308
2 0.519201 14.128167
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.812018444817099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4231 %
Double Excitation Contribution (+/-): 0.2848 % / 1.2921 %
||T1||/||T2|| : 7.9004
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 | | 0.975028 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031969 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056355 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028588 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.2347 % / 1.3486 %
||T1||/||T2|| : 7.8841
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 | | 0.862325 |
| 5 2 | 2 1 | 34 | | 0.305898 |
| 5 2 | 3 1 | 35 | | 0.360259 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.047991 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206978 5.632157
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206969 5.631921
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.124249729006792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4536 %
Double Excitation Contribution (+/-): 0.2788 % / 1.2676 %
||T1||/||T2|| : 7.9790
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 | | 0.975060 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031993 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055583 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024871
*******************************************************************************
--------------------------
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= 0.704393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466325829 6.7112139708
2 0.5452266602 14.8363721321
3 0.6574305221 17.8895945281
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.084586456170470
@@ 7 2 -108.785992378829064
@@ 7 3 -108.673788516931609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6810 %
Double Excitation Contribution : 7.3190 %
||T1||/||T2|| : 3.5585
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 | | 0.948700 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.061000 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.096078 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.155397 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192542
Printed all double excitations greater than 0.054107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2499 %
Double Excitation Contribution : 6.7501 %
||T1||/||T2|| : 3.7168
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 | | 0.900110 |
| 5 3 | 2 1 | 42 | | 0.202673 |
| 5 3 | 3 1 | 43 | | 0.259979 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053114 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.107400 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.059307 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3568 %
Double Excitation Contribution : 65.6432 %
||T1||/||T2|| : 0.7235
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 | | -0.124629 |
| 5 3 | 1 1 | 41 | | 0.192385 |
| 5 3 | 2 1 | 42 | | -0.130118 |
| 7 1 | 1 1 | 1 | | -0.490389 |
| 7 1 | 1 2 | 17 | | 0.122971 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.202201 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.587354 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.437257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.117229
Printed all double excitations greater than 0.162041
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= 0.657431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247032 6.722082
2 0.546024 14.858059
3 0.659258 17.939329
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= 0.659258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247018 6.721691
2 0.545996 14.857297
3 0.659190 17.937462
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.672029427066150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7126 %
Double Excitation Contribution : 7.2874 %
||T1||/||T2|| : 3.5668
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 | | 0.948846 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060850 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.095815 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.155022 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192575
Printed all double excitations greater than 0.053990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2941 %
Double Excitation Contribution : 6.7059 %
||T1||/||T2|| : 3.7299
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 | | 0.900219 |
| 5 3 | 2 1 | 42 | | 0.202899 |
| 5 3 | 3 1 | 43 | | 0.260344 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053075 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.106412 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.059189 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193178
Printed all double excitations greater than 0.051792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7766 %
Double Excitation Contribution : 65.2234 %
||T1||/||T2|| : 0.7302
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 | | -0.124939 |
| 5 3 | 1 1 | 41 | | 0.192960 |
| 5 3 | 2 1 | 42 | | -0.134291 |
| 7 1 | 1 1 | 1 | | -0.492640 |
| 7 1 | 1 2 | 17 | | 0.122702 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.200876 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.585380 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.435917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.117943
Printed all double excitations greater than 0.161522
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= 0.545996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247918 6.746194
2 0.547754 14.905144
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= 0.547754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247906 6.745857
2 0.547730 14.904490
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.783489080232386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7856 %
Double Excitation Contribution : 7.2144 %
||T1||/||T2|| : 3.5862
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 | | 0.949186 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060511 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.095192 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.154143 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.192651
Printed all double excitations greater than 0.053719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3902 %
Double Excitation Contribution : 6.6098 %
||T1||/||T2|| : 3.7589
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 | | 0.900452 |
| 5 3 | 2 1 | 42 | | 0.203409 |
| 5 3 | 3 1 | 43 | | 0.261134 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.052983 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.104271 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058925 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193277
Printed all double excitations greater than 0.051419
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249943 6.801296
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249932 6.800990
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.081287239285828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9482 %
Double Excitation Contribution : 7.0518 %
||T1||/||T2|| : 3.6305
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 | | 0.949947 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059744 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.093781 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.152167 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192819
Printed all double excitations greater than 0.053111
*******************************************************************************
--------------------------
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= 0.682651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035496557 5.5388678860
2 0.5169015700 14.0656072213
3 0.6208324258 16.8937096676
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.127669383363681
@@ 7 2 -108.814317468976554
@@ 7 3 -108.710386613257270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4049 %
Double Excitation Contribution (+/-): 0.2884 % / 1.3067 %
||T1||/||T2|| : 7.8545
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 | | 0.975024 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028813 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056802 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031913 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3756 %
Double Excitation Contribution (+/-): 0.2386 % / 1.3858 %
||T1||/||T2|| : 7.7821
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 | | 0.863457 |
| 5 3 | 2 1 | 42 | | 0.304365 |
| 5 3 | 3 1 | 43 | | 0.358626 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.049656 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.037770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1065 %
Double Excitation Contribution (+/-): 14.9524 % / 69.9411 %
||T1||/||T2|| : 0.4218
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 | | 0.185491 |
| 7 1 | 1 1 | 1 | | -0.306864 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.365575 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.517914 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.584279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.077734
Printed all double excitations greater than 0.184275
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= 0.620832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204082 5.553353
2 0.517820 14.090592
3 0.623514 16.966677
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= 0.623514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204065 5.552883
2 0.517787 14.089707
3 0.623402 16.963628
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= 0.623402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204065 5.552903
2 0.517789 14.089744
3 0.623406 16.963745
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.707812853492399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4119 %
Double Excitation Contribution (+/-): 0.2869 % / 1.3011 %
||T1||/||T2|| : 7.8721
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 | | 0.975028 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028725 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056640 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031936 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3918 %
Double Excitation Contribution (+/-): 0.2370 % / 1.3712 %
||T1||/||T2|| : 7.8219
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 | | 0.863026 |
| 5 3 | 2 1 | 42 | | 0.304920 |
| 5 3 | 3 1 | 43 | | 0.359280 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.048985 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.037493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5846 %
Double Excitation Contribution (+/-): 14.7144 % / 69.7010 %
||T1||/||T2|| : 0.4297
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 | | 0.188077 |
| 7 1 | 1 1 | 1 | | -0.313484 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.362482 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.514870 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.584844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.078955
Printed all double excitations greater than 0.183756
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= 0.517789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204897 5.575526
2 0.519216 14.128583
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= 0.519216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204889 5.575308
2 0.519201 14.128167
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.812018444817085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4231 %
Double Excitation Contribution (+/-): 0.2848 % / 1.2921 %
||T1||/||T2|| : 7.9004
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 | | 0.975028 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028588 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056355 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031969 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.2347 % / 1.3486 %
||T1||/||T2|| : 7.8841
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 | | 0.862325 |
| 5 3 | 2 1 | 42 | | 0.305898 |
| 5 3 | 3 1 | 43 | | 0.360259 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.047991 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.036991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206978 5.632157
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206969 5.631921
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.124249729006792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4536 %
Double Excitation Contribution (+/-): 0.2788 % / 1.2676 %
||T1||/||T2|| : 7.9790
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 | | 0.975060 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028182 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055583 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024871
*******************************************************************************
--------------------------
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= 0.753226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2261951376 6.1550827944
2 0.2443457044 6.6489848418
3 0.7290459882 19.8383504929
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.105023901470403
@@ 8 2 -109.086873334650960
@@ 8 3 -108.602173050780621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2400 %
Double Excitation Contribution : 2.7600 %
||T1||/||T2|| : 5.9356
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 | | 0.687989 |
| 7 2 | 1 1 | 17 | | -0.687989 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007266 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007266 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008654 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008654 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011185 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006776 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022301 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013388 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012151 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011179 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.006894 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009684 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007876 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.016291 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020645 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013567 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011179 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008275 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012520 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008739 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011689 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007822 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022301 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013388 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012151 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011179 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.006894 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012520 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008739 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009684 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007876 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011689 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007822 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011185 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006775 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.016291 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020645 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013567 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011179 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008275 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010378 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008746 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021072 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006907 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007365 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012330 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007365 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011351 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021072 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006907 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011351 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008430 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007907 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008396 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012330 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009697 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009697 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006748 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006748 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021900 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021900 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014377 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014377 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008619 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010378 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008746 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012330 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007365 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012330 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007365 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021072 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006907 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011351 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021072 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006907 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011351 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008430 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007907 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008396 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021900 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006748 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009697 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009697 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006748 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021900 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014377 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014377 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008619 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011185 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011179 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006920 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009638 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.009031 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014974 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008976 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007279 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006776 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011179 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008885 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008195 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012520 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008780 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007961 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008739 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016895 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012969 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011185 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011179 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016895 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008976 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012969 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.009031 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006776 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011179 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006920 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008885 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008195 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012520 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008780 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007961 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008739 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009638 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014974 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.006645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7425 %
Double Excitation Contribution : 4.2575 %
||T1||/||T2|| : 4.7421
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 | | 0.684282 |
| 7 2 | 1 1 | 17 | | 0.684282 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.061963 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.057578 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.061963 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.057578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9429 %
Double Excitation Contribution : 15.0571 %
||T1||/||T2|| : 2.3752
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 | | 0.641008 |
| 7 2 | 2 1 | 18 | | 0.641026 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.080611 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.098496 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.080609 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.098498 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.089587 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.089589 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.127393 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.094874 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.094871 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.127390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.184329
Printed all double excitations greater than 0.077607
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= 0.729046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226705 6.168960
2 0.244863 6.663068
3 0.729476 19.850045
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= 0.729476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226697 6.168729
2 0.244855 6.662833
3 0.729469 19.849856
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.601750233092076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2368 %
Double Excitation Contribution : 2.7632 %
||T1||/||T2|| : 5.9321
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 | | 0.687951 |
| 7 2 | 1 1 | 17 | | -0.687951 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007270 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007270 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008659 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008659 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011182 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006772 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022366 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013460 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012202 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.006922 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009689 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007880 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.016345 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020704 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013611 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008299 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012517 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008738 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011696 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007827 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022366 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013460 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012202 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.006922 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012517 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008738 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009689 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007880 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011696 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007827 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011182 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006772 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.016345 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020704 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013611 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008299 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010377 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008747 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021066 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006907 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007367 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012325 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007367 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011351 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021066 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006907 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011351 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008426 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007897 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008398 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012325 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009701 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009701 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006752 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006752 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021894 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021894 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014377 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014377 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008616 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010377 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008747 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012325 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007367 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012325 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007367 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021066 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006907 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011351 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021066 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006907 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011351 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008426 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007897 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008398 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021894 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006752 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009701 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009701 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006752 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021894 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014377 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014377 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008616 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011182 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006946 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009716 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.009028 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014968 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008974 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007279 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006772 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008846 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008159 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012517 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008766 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007957 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008738 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016960 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012961 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011182 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016960 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008974 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012961 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.009028 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006772 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006946 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008846 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008159 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012517 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008766 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007957 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008738 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009716 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014968 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.006649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7437 %
Double Excitation Contribution : 4.2563 %
||T1||/||T2|| : 4.7428
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 | | 0.684260 |
| 7 2 | 1 1 | 17 | | 0.684260 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.061801 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.057494 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.061801 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.057494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195697
Printed all double excitations greater than 0.041262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0313 %
Double Excitation Contribution : 14.9687 %
||T1||/||T2|| : 2.3834
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 | | 0.641323 |
| 7 2 | 2 1 | 18 | | 0.641338 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.080482 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.098306 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.080480 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.098307 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.088969 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.088970 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.126958 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.094611 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.094610 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.126956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.184425
Printed all double excitations greater than 0.077379
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= 0.244855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234312 6.375965
2 0.252651 6.874971
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= 0.252651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234223 6.373529
2 0.252553 6.872318
Converged root to diff. 0.000097 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.078665996743908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1951 %
Double Excitation Contribution : 2.8049 %
||T1||/||T2|| : 5.8866
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 | | 0.687408 |
| 7 2 | 1 1 | 17 | | -0.687408 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007341 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007341 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008748 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008748 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011131 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006705 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.023370 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014394 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012925 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011129 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007302 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009754 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007937 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017089 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021447 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014221 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011129 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008614 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012451 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008715 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011839 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007911 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.023370 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014394 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012925 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011129 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007302 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012451 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008715 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009754 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007937 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011839 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007911 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011131 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006705 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017089 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021447 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014221 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011129 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008614 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010350 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008755 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020954 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006904 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007385 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012216 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007385 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011342 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020954 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006904 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011342 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008347 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007729 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008379 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012216 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009725 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009725 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006793 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006793 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021780 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021780 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014366 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014366 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008585 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010350 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008755 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012216 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007385 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012216 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007385 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020954 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006904 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011342 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020954 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006904 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011342 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008347 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007729 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008379 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021780 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006793 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009725 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009725 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006793 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021780 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014366 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014366 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008585 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011131 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011129 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007298 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006738 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010732 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008965 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014866 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008939 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007297 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006705 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011129 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008298 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007613 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012451 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008547 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007871 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008715 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017786 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012781 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011131 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011129 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017786 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008939 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012781 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008965 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006705 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011129 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007298 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008298 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007613 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012451 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008547 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007871 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008715 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006738 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010732 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014866 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.006699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7731 %
Double Excitation Contribution : 4.2269 %
||T1||/||T2|| : 4.7601
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 | | 0.683978 |
| 7 2 | 1 1 | 17 | | 0.683978 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.059061 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.056313 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.059061 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.056313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041119
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234438 6.379392
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234436 6.379325
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.096783134926383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1945 %
Double Excitation Contribution : 2.8055 %
||T1||/||T2|| : 5.8860
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 | | 0.687401 |
| 7 2 | 1 1 | 17 | | -0.687401 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007343 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007343 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008750 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008750 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011131 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006704 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.023384 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014406 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012937 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011129 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007309 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009754 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007938 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017098 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021458 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014231 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011129 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008620 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012450 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008715 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011840 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007912 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.023384 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014406 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012937 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011129 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007309 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012450 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008715 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009754 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007938 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011840 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007912 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011131 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006704 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017098 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021458 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014231 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011129 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008620 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010349 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008755 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020952 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006904 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007386 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012214 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007386 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011342 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020952 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006904 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011342 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008345 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007728 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008378 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012214 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009724 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009724 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006792 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006792 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021779 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021779 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014366 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014366 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008584 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010349 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008755 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012214 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007386 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012214 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007386 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020952 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006904 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011342 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020952 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006904 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011342 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008345 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007728 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008378 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021779 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006792 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009724 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009724 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006792 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021779 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014366 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014366 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008584 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011131 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011129 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007306 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006757 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010745 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008964 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014862 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008938 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007296 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006704 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011129 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008293 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007607 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012450 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008546 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007870 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008715 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017796 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012776 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011131 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011129 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017796 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008938 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012776 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008964 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006704 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011129 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007306 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008293 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007607 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012450 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008546 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007870 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008715 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006757 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010745 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014862 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.006700
*******************************************************************************
--------------------------
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= 0.750290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1891421183 5.1468188524
2 0.2181311599 5.9356507992
3 0.6644426573 18.0804044331
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.142076920685071
@@ 8 2 -109.113087879160844
@@ 8 3 -108.666776381731367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2794 %
Double Excitation Contribution (+/-): 0.1151 % / 0.6055 %
||T1||/||T2|| : 11.7377
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 | | 0.692167 |
| 7 2 | 1 1 | 17 | | 0.692167 |
+-----------------------------------------------------------------------------+
| 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 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003662 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004613 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003630 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003662 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004613 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003630 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005854 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006043 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004443 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005822 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004129 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011937 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008221 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007109 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003882 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005854 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006043 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004443 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005822 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004129 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005604 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011937 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004480 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008221 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004452 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007109 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003882 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005285 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004408 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010867 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003560 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003628 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004581 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004342 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003756 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005841 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003876 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004143 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004489 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003848 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004044 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006091 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011555 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003935 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004046 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005170 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004845 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003399 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003497 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004561 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007477 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009493 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004788 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010877 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007144 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004070 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005285 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004408 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003756 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006091 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003628 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003876 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004143 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010867 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003560 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005841 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004489 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003848 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004044 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004581 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004342 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010877 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005170 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004046 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003399 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004845 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004561 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007477 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009493 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003497 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004788 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007144 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011555 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003935 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004070 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005164 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005719 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004307 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007177 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004347 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003604 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005785 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004257 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003776 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006360 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004431 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004040 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004366 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005261 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005510 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003738 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005164 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005719 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004452 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005785 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005261 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005510 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004347 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003738 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004257 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003776 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006360 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004431 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004040 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004366 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005604 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004480 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004307 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007177 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.003396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7646 %
Double Excitation Contribution (+/-): 0.1396 % / 1.0959 %
||T1||/||T2|| : 8.9412
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 | | -0.692907 |
| 7 2 | 1 1 | 17 | | 0.692907 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.031999 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029303 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.031999 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8096 %
Double Excitation Contribution (+/-): 0.7817 % / 96.4088 %
||T1||/||T2|| : 0.1700
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 | | -0.068927 |
| 6 3 | 2 1 | 34 | | -0.039354 |
| 7 2 | 2 1 | 18 | | -0.039354 |
| 8 1 | 1 2 | 9 | | 0.130270 |
| 8 1 | 2 2 | 10 | | 0.049197 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.670558 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.670558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.033523
Printed all double excitations greater than 0.197170
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= 0.664443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190429 5.181830
2 0.219662 5.977304
3 0.667824 18.172413
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= 0.667824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190383 5.180591
2 0.219610 5.975902
3 0.667695 18.168901
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= 0.667695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190385 5.180638
2 0.219612 5.975956
3 0.667700 18.169029
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.663519483992289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2800 %
Double Excitation Contribution (+/-): 0.1145 % / 0.6054 %
||T1||/||T2|| : 11.7430
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 | | 0.692080 |
| 7 2 | 1 1 | 17 | | 0.692080 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003907 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003907 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003671 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004619 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003639 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003671 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004619 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003639 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005920 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006118 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004491 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005815 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004130 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011962 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008274 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007148 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003905 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005920 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006118 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004491 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005815 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004130 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005535 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011962 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004448 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008274 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004414 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007148 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003905 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005284 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010845 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003559 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003629 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004564 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004321 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003756 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005838 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003879 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004141 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004483 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003834 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004043 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006075 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011521 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003927 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004050 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005174 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004843 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003400 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003495 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004483 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007444 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009470 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004779 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010853 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007141 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004066 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005284 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003756 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006075 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003629 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003879 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004141 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010845 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003559 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005838 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004483 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003834 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004043 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004564 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004321 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010853 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005174 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004050 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003400 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004843 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004483 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007444 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009470 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003495 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004779 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007141 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011521 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003927 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004066 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005156 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005709 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004379 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007149 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004336 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003599 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005781 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004215 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003729 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006349 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004413 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004030 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004364 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005152 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005580 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003721 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005156 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005709 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004414 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005781 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005152 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005580 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004336 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003721 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004215 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003729 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006349 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004413 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004030 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004364 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005535 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004448 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004379 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007149 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.003394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7714 %
Double Excitation Contribution (+/-): 0.1389 % / 1.0897 %
||T1||/||T2|| : 8.9662
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 | | -0.692846 |
| 7 2 | 1 1 | 17 | | 0.692846 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.031618 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029154 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.031618 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8811 %
Double Excitation Contribution (+/-): 0.7748 % / 96.3442 %
||T1||/||T2|| : 0.1722
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 | | -0.070103 |
| 6 3 | 2 1 | 34 | | -0.040825 |
| 7 2 | 2 1 | 18 | | -0.040825 |
| 8 1 | 1 2 | 9 | | 0.131398 |
| 8 1 | 2 2 | 10 | | 0.049318 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.670232 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.670232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.033947
Printed all double excitations greater than 0.197098
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= 0.219612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195364 5.316138
2 0.225590 6.138616
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= 0.225590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195315 5.314798
2 0.225533 6.137079
Converged root to diff. 0.000056 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.105685540266748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2841 %
Double Excitation Contribution (+/-): 0.1119 % / 0.6039 %
||T1||/||T2|| : 11.7765
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 | | 0.691748 |
| 7 2 | 1 1 | 17 | | 0.691748 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003924 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003924 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003703 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004642 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003670 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003703 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004642 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003670 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006159 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006359 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004650 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005786 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004125 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012040 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008441 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007272 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003981 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006159 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006359 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004650 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005786 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004125 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005231 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012040 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004334 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008441 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004257 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007272 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003981 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005270 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010757 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003555 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003633 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004503 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004245 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003751 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005826 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003885 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004127 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004445 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003768 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004040 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005998 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011356 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003886 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004067 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005190 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004832 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003404 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003485 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004183 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007303 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009355 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004739 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010761 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007123 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004049 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005270 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003751 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005998 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003633 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003885 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004127 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010757 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003555 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005826 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004445 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003768 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004040 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004503 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004245 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010761 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005190 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004067 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003404 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004832 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004183 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007303 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009355 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003485 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004739 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007123 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011356 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003886 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004049 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005119 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005670 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004614 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007039 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004291 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003583 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005770 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004048 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003547 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006302 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004317 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003979 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004354 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004731 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005805 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003656 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005119 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005670 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004257 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005770 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004731 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005805 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004291 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003656 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004048 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003547 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006302 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004317 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003979 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004354 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005231 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004334 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004614 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007039 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.003384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7998 %
Double Excitation Contribution (+/-): 0.1361 % / 1.0641 %
||T1||/||T2|| : 9.0730
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 | | -0.692624 |
| 7 2 | 1 1 | 17 | | 0.692624 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030152 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.028537 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030152 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.028537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021911
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195575 5.321872
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195573 5.321815
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.135645923021201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2843 %
Double Excitation Contribution (+/-): 0.1118 % / 0.6038 %
||T1||/||T2|| : 11.7784
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 | | 0.691737 |
| 7 2 | 1 1 | 17 | | 0.691737 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003925 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003925 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003704 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004643 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003671 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003704 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004643 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003671 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006168 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006367 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004656 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005785 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004124 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012043 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008447 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007277 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003985 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006168 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006367 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004656 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005785 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004124 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005215 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012043 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004332 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008447 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004249 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007277 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003985 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005269 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004410 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010754 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003555 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003633 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004500 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004242 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003751 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005826 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003884 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004127 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004444 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003766 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004040 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005995 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011350 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003885 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004069 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005192 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004831 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003404 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003484 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004174 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007299 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009351 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004737 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010758 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007122 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004048 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005269 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004410 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003751 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005995 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003633 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003884 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004127 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010754 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003555 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005826 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004444 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003766 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004040 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004500 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004242 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010758 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005192 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004069 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003404 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004831 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004174 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007299 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009351 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003484 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004737 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007122 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011350 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003885 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004048 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005117 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005668 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004621 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007032 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004287 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003581 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005769 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004042 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003540 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006300 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004312 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003977 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004353 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004713 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005812 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003652 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005117 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005668 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004249 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005769 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004713 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005812 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004287 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003652 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004042 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003540 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006300 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004312 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003977 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004353 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005215 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004332 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004621 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007032 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.003384
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8573436508
Total MP2 energy: -109.3335615812
Total CC2 energy: -109.3514631031
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5533849 | 15.05837 | 121453.950 | 93.44 |
| ^1Ag | 2 | 0.6592384 | 17.93879 | 144686.109 | 95.83 |
| ^1Ag | 3 | 0.6634078 | 18.05224 | 145601.177 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5260121 | 14.31352 | 115446.318 | 97.78 |
| ^3Ag | 2 | 0.6382589 | 17.36791 | 140081.645 | 98.71 |
| ^3Ag | 3 | 0.6543117 | 17.80473 | 143604.808 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4745918 | 12.91430 | 104160.864 | 87.75 |
| ^1B3u | 2 | 0.5840706 | 15.89337 | 128188.670 | 96.43 |
| ^1B3u | 3 | 0.6281861 | 17.09381 | 137870.913 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3929057 | 10.69151 | 86232.826 | 97.46 |
| ^3B3u | 2 | 0.5651417 | 15.37829 | 124034.259 | 98.90 |
| ^3B3u | 3 | 0.6233700 | 16.96276 | 136813.907 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4745918 | 12.91430 | 104160.864 | 87.75 |
| ^1B2u | 2 | 0.5840706 | 15.89337 | 128188.670 | 96.43 |
| ^1B2u | 3 | 0.6281861 | 17.09381 | 137870.913 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3929057 | 10.69151 | 86232.826 | 97.46 |
| ^3B2u | 2 | 0.5651417 | 15.37829 | 124034.259 | 98.90 |
| ^3B2u | 3 | 0.6233700 | 16.96276 | 136813.907 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6592382 | 17.93878 | 144686.052 | 94.92 |
| ^1B1g | 2 | 0.6650615 | 18.09724 | 145964.120 | 95.37 |
| ^1B1g | 3 | 0.9603039 | 26.13120 | 210762.348 | 93.64 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6543125 | 17.80475 | 143604.986 | 98.70 |
| ^3B1g | 2 | 0.6651483 | 18.09961 | 145983.173 | 98.51 |
| ^3B1g | 3 | 0.9581537 | 26.07269 | 210290.419 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2963314 | 8.06359 | 65037.230 | 97.37 |
| ^1B1u | 2 | 0.4497766 | 12.23904 | 98714.548 | 96.79 |
| ^1B1u | 3 | 0.5590856 | 15.21349 | 122705.113 | 93.73 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1910201 | 5.19792 | 41924.070 | 99.42 |
| ^3B1u | 2 | 0.2331967 | 6.34561 | 51180.769 | 99.38 |
| ^3B1u | 3 | 0.5215587 | 14.19233 | 114468.908 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2623443 | 7.13875 | 57577.918 | 94.43 |
| ^1B2g | 2 | 0.5929116 | 16.13394 | 130129.045 | 96.62 |
| ^1B2g | 3 | 0.7320682 | 19.92059 | 160670.388 | 92.83 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2239648 | 6.09439 | 49154.602 | 98.52 |
| ^3B2g | 2 | 0.5622964 | 15.30086 | 123409.791 | 99.11 |
| ^3B2g | 3 | 0.7052435 | 19.19065 | 154783.052 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2623443 | 7.13875 | 57577.918 | 94.43 |
| ^1B3g | 2 | 0.5929116 | 16.13394 | 130129.045 | 96.62 |
| ^1B3g | 3 | 0.7320682 | 19.92059 | 160670.388 | 92.83 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2239648 | 6.09439 | 49154.602 | 98.52 |
| ^3B3g | 2 | 0.5622964 | 15.30086 | 123409.791 | 99.11 |
| ^3B3g | 3 | 0.7052435 | 19.19065 | 154783.052 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2716999 | 7.39333 | 59631.232 | 97.79 |
| ^1Au | 2 | 0.2963315 | 8.06359 | 65037.239 | 97.37 |
| ^1Au | 3 | 0.7800781 | 21.22701 | 171207.356 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2331969 | 6.34561 | 51180.799 | 99.38 |
| ^3Au | 2 | 0.2699300 | 7.34517 | 59242.778 | 99.19 |
| ^3Au | 3 | 0.7749921 | 21.08861 | 170091.100 | 98.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7980781846
2 ^1Ag -108.6922246762
3 ^1Ag -108.6880553221
1 ^3Ag -108.8254509701
2 ^3Ag -108.7132041581
3 ^3Ag -108.6971514470
1 ^1B3u -108.8768712809
2 ^1B3u -108.7673925405
3 ^1B3u -108.7232769946
1 ^3B3u -108.9585574352
2 ^3B3u -108.7863214320
3 ^3B3u -108.7280930684
1 ^1B2u -108.8768712809
2 ^1B2u -108.7673925405
3 ^1B2u -108.7232769946
1 ^3B2u -108.9585574352
2 ^3B2u -108.7863214320
3 ^3B2u -108.7280930684
1 ^1B1g -108.6922249363
2 ^1B1g -108.6864016333
3 ^1B1g -108.3911591788
1 ^3B1g -108.6971506366
2 ^3B1g -108.6863148178
3 ^3B1g -108.3933094439
1 ^1B1u -109.0551316778
2 ^1B1u -108.9016865221
3 ^1B1u -108.7923774639
1 ^3B1u -109.1604429843
2 ^3B1u -109.1182663610
3 ^3B1u -108.8299043768
1 ^1B2g -109.0891188025
2 ^1B2g -108.7585515414
3 ^1B2g -108.6193949423
1 ^3B2g -109.1274982536
2 ^3B2g -108.7891667178
3 ^3B2g -108.6462196197
1 ^1B3g -109.0891188025
2 ^1B3g -108.7585515414
3 ^1B3g -108.6193949423
1 ^3B3g -109.1274982536
2 ^3B3g -108.7891667178
3 ^3B3g -108.6462196197
1 ^1Au -109.0797632156
2 ^1Au -109.0551316345
3 ^1Au -108.5713849846
1 ^3Au -109.1182662240
2 ^3Au -109.0815331449
3 ^3Au -108.5764710212
Total SCF energy: -108.8573436508
Total RSTAR energy: -109.3514631031
Total CCSD energy: -109.2973137369
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4830259 | 13.14380 | 106011.940 | 2.79 |
| ^1Ag | 2 | 0.5647452 | 15.36750 | 123947.236 | 92.92 |
| ^1Ag | 3 | 0.5986167 | 16.28919 | 131381.186 | 64.69 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4824401 | 13.12786 | 105883.361 | 1.03 |
| ^3Ag | 2 | 0.5361644 | 14.58978 | 117674.490 | 98.36 |
| ^3Ag | 3 | 0.6142768 | 16.71532 | 134818.163 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4489836 | 12.21747 | 98540.515 | 70.40 |
| ^1B3u | 2 | 0.5632622 | 15.32714 | 123621.766 | 95.43 |
| ^1B3u | 3 | 0.6146145 | 16.72451 | 134892.285 | 38.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3840500 | 10.45053 | 84289.221 | 96.90 |
| ^3B3u | 2 | 0.5285700 | 14.38312 | 116007.701 | 18.57 |
| ^3B3u | 3 | 0.5447090 | 14.82229 | 119549.810 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4489836 | 12.21747 | 98540.515 | 70.40 |
| ^1B2u | 2 | 0.5632622 | 15.32714 | 123621.766 | 95.43 |
| ^1B2u | 3 | 0.6146145 | 16.72451 | 134892.285 | 38.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3840500 | 10.45053 | 84289.221 | 96.90 |
| ^3B2u | 2 | 0.5285700 | 14.38312 | 116007.701 | 18.57 |
| ^3B2u | 3 | 0.5447090 | 14.82229 | 119549.810 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5449483 | 14.82880 | 119602.317 | 0.03 |
| ^1B1g | 2 | 0.5986168 | 16.28919 | 131381.210 | 51.10 |
| ^1B1g | 3 | 0.6240195 | 16.98043 | 136956.452 | 72.52 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4824401 | 13.12786 | 105883.355 | 1.03 |
| ^3B1g | 2 | 0.5402416 | 14.70072 | 118569.329 | 6.74 |
| ^3B1g | 3 | 0.6180420 | 16.81778 | 135644.540 | 82.97 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2613911 | 7.11281 | 57368.720 | 95.91 |
| ^1B1u | 2 | 0.4432894 | 12.06252 | 97290.777 | 96.20 |
| ^1B1u | 3 | 0.5732963 | 15.60019 | 125823.999 | 94.15 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1455734 | 3.96125 | 31949.658 | 99.40 |
| ^3B1u | 2 | 0.1973130 | 5.36916 | 43305.199 | 99.32 |
| ^3B1u | 3 | 0.5219733 | 14.20362 | 114559.894 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2539527 | 6.91041 | 55736.185 | 94.25 |
| ^1B2g | 2 | 0.5667174 | 15.42116 | 124380.092 | 95.19 |
| ^1B2g | 3 | 0.7043928 | 19.16750 | 154596.357 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2097975 | 5.70888 | 46045.227 | 98.70 |
| ^3B2g | 2 | 0.5335776 | 14.51939 | 117106.753 | 98.87 |
| ^3B2g | 3 | 0.6826512 | 18.57588 | 149824.610 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2539527 | 6.91041 | 55736.185 | 94.25 |
| ^1B3g | 2 | 0.5667174 | 15.42116 | 124380.092 | 95.19 |
| ^1B3g | 3 | 0.7043928 | 19.16750 | 154596.357 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2097975 | 5.70888 | 46045.227 | 98.70 |
| ^3B3g | 2 | 0.5335776 | 14.51939 | 117106.753 | 98.87 |
| ^3B3g | 3 | 0.6826512 | 18.57588 | 149824.610 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2414108 | 6.56912 | 52983.541 | 97.13 |
| ^1Au | 2 | 0.2613913 | 7.11282 | 57368.758 | 95.91 |
| ^1Au | 3 | 0.7532263 | 20.49633 | 165314.074 | 90.68 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1973124 | 5.36914 | 43305.072 | 99.32 |
| ^3Au | 2 | 0.2328099 | 6.33508 | 51095.873 | 98.93 |
| ^3Au | 3 | 0.7502905 | 20.41644 | 164669.723 | 97.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8142877942
2 ^1Ag -108.7325685723
3 ^1Ag -108.6986970007
1 ^3Ag -108.8148736406
2 ^3Ag -108.7611493057
3 ^3Ag -108.6830369846
1 ^1B3u -108.8483301084
2 ^1B3u -108.7340515220
3 ^1B3u -108.6826992560
1 ^3B3u -108.9132637836
2 ^3B3u -108.7687437552
3 ^3B3u -108.7526047198
1 ^1B2u -108.8483301084
2 ^1B2u -108.7340515220
3 ^1B2u -108.6826992560
1 ^3B2u -108.9132637836
2 ^3B2u -108.7687437552
3 ^3B2u -108.7526047198
1 ^1B1g -108.7523654784
2 ^1B1g -108.6986968919
3 ^1B1g -108.6732942186
1 ^3B1g -108.8148736714
2 ^3B1g -108.7570721177
3 ^3B1g -108.6792717326
1 ^1B1u -109.0359226114
2 ^1B1u -108.8540243373
3 ^1B1u -108.7240174112
1 ^3B1u -109.1517403827
2 ^3B1u -109.1000007287
3 ^3B1u -108.7753404500
1 ^1B2g -109.0433609910
2 ^1B2g -108.7305963351
3 ^1B2g -108.5929208981
1 ^3B2g -109.0875162420
2 ^3B2g -108.7637361065
3 ^3B2g -108.6146625797
1 ^1B3g -109.0433609910
2 ^1B3g -108.7305963351
3 ^1B3g -108.5929208981
1 ^3B3g -109.0875162420
2 ^3B3g -108.7637361065
3 ^3B3g -108.6146625797
1 ^1Au -109.0559029610
2 ^1Au -109.0359224407
3 ^1Au -108.5440873875
1 ^3Au -109.1000013083
2 ^3Au -109.0645038088
3 ^3Au -108.5470232644
Total SCF energy: -108.8573436508
Total RSTAR energy: -109.2973137369
Total CC3 energy: -109.3312190390
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4003673 | 10.89455 | 87870.470 | 1.44 |
| ^1Ag | 2 | 0.5242236 | 14.26485 | 115053.776 | 1.22 |
| ^1Ag | 3 | 0.5378033 | 14.63437 | 118034.170 | 13.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4027388 | 10.95908 | 88390.949 | 0.55 |
| ^3Ag | 2 | 0.5259605 | 14.31211 | 115434.995 | 97.88 |
| ^3Ag | 3 | 0.5657294 | 15.39428 | 124163.250 | 38.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4101665 | 11.16120 | 90021.143 | 41.56 |
| ^1B3u | 2 | 0.5286520 | 14.38535 | 116025.711 | 39.33 |
| ^1B3u | 3 | 0.5411279 | 14.72484 | 118763.847 | 90.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3755561 | 10.21940 | 82425.046 | 92.63 |
| ^3B3u | 2 | 0.4278746 | 11.64306 | 93907.610 | 5.72 |
| ^3B3u | 3 | 0.4787788 | 13.02823 | 105079.805 | 28.91 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4101665 | 11.16120 | 90021.143 | 41.56 |
| ^1B2u | 2 | 0.5286520 | 14.38535 | 116025.711 | 39.33 |
| ^1B2u | 3 | 0.5411279 | 14.72484 | 118763.847 | 90.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3755561 | 10.21940 | 82425.046 | 92.63 |
| ^3B2u | 2 | 0.4278746 | 11.64306 | 93907.610 | 5.72 |
| ^3B2u | 3 | 0.4787788 | 13.02823 | 105079.805 | 28.91 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4668184 | 12.70277 | 102454.786 | 0.03 |
| ^1B1g | 2 | 0.5242213 | 14.26479 | 115053.272 | 0.65 |
| ^1B1g | 3 | 0.5377975 | 14.63422 | 118032.913 | 7.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4027392 | 10.95909 | 88391.033 | 0.55 |
| ^3B1g | 2 | 0.4536233 | 12.34372 | 99558.802 | 2.08 |
| ^3B1g | 3 | 0.5181460 | 14.09947 | 113719.899 | 2.24 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2525550 | 6.87237 | 55429.406 | 95.77 |
| ^1B1u | 2 | 0.3953516 | 10.75806 | 86769.642 | 96.17 |
| ^1B1u | 3 | 0.5582659 | 15.19119 | 122525.203 | 92.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1487770 | 4.04843 | 32652.783 | 99.33 |
| ^3B1u | 2 | 0.1955741 | 5.32184 | 42923.555 | 99.28 |
| ^3B1u | 3 | 0.5134971 | 13.97297 | 112699.594 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2499318 | 6.80099 | 54853.689 | 92.95 |
| ^1B2g | 2 | 0.5477300 | 14.90449 | 120212.830 | 93.39 |
| ^1B2g | 3 | 0.6591896 | 17.93746 | 144675.396 | 34.78 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2069693 | 5.63192 | 45424.513 | 98.45 |
| ^3B2g | 2 | 0.5192006 | 14.12817 | 113951.358 | 98.42 |
| ^3B2g | 3 | 0.6234062 | 16.96375 | 136821.841 | 15.58 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2499318 | 6.80099 | 54853.689 | 92.95 |
| ^1B3g | 2 | 0.5477300 | 14.90449 | 120212.830 | 93.39 |
| ^1B3g | 3 | 0.6591896 | 17.93746 | 144675.396 | 34.78 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2069693 | 5.63192 | 45424.513 | 98.45 |
| ^3B3g | 2 | 0.5192006 | 14.12817 | 113951.358 | 98.42 |
| ^3B3g | 3 | 0.6234062 | 16.96375 | 136821.841 | 15.58 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2344359 | 6.37933 | 51452.733 | 97.19 |
| ^1Au | 2 | 0.2525530 | 6.87232 | 55428.985 | 95.77 |
| ^1Au | 3 | 0.7294688 | 19.84986 | 160099.896 | 85.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1955731 | 5.32182 | 42923.337 | 99.28 |
| ^3Au | 2 | 0.2255335 | 6.13708 | 49498.881 | 98.80 |
| ^3Au | 3 | 0.6676996 | 18.16903 | 146543.112 | 2.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9308517165
2 ^1Ag -108.8069954574
3 ^1Ag -108.7934157827
1 ^3Ag -108.9284802401
2 ^3Ag -108.8052584978
3 ^3Ag -108.7654896389
1 ^1B3u -108.9210525295
2 ^1B3u -108.8025669957
3 ^1B3u -108.7900911303
1 ^3B3u -108.9556628948
2 ^3B3u -108.9033444830
3 ^3B3u -108.8524402126
1 ^1B2u -108.9210525295
2 ^1B2u -108.8025669957
3 ^1B2u -108.7900911303
1 ^3B2u -108.9556628948
2 ^3B2u -108.9033444830
3 ^3B2u -108.8524402126
1 ^1B1g -108.8644006802
2 ^1B1g -108.8069977533
3 ^1B1g -108.7934215102
1 ^3B1g -108.9284798568
2 ^3B1g -108.8775957559
3 ^3B1g -108.8130730517
1 ^1B1u -109.0786640796
2 ^1B1u -108.9358674569
3 ^1B1u -108.7729531319
1 ^3B1u -109.1824420121
2 ^3B1u -109.1356449299
3 ^3B1u -108.8177219009
1 ^1B2g -109.0812872393
2 ^1B2g -108.7834890802
3 ^1B2g -108.6720294271
1 ^3B2g -109.1242497290
2 ^3B2g -108.8120184448
3 ^3B2g -108.7078128535
1 ^1B3g -109.0812872393
2 ^1B3g -108.7834890802
3 ^1B3g -108.6720294271
1 ^3B3g -109.1242497290
2 ^3B3g -108.8120184448
3 ^3B3g -108.7078128535
1 ^1Au -109.0967831349
2 ^1Au -109.0786659967
3 ^1Au -108.6017502331
1 ^3Au -109.1356459230
2 ^3Au -109.1056855403
3 ^3Au -108.6635194840
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 62904.293 19317.134
Date and time (Linux) : Thu Jan 23 05:05:05 2020
Host name : nazare080.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 28 minutes 27 seconds
Total wall time used in DALTON: 5 hours 21 minutes 58 seconds
Date and time (Linux) : Thu Jan 23 05:05:05 2020
Host name : nazare080.cluster
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