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BSE-PES/Data/diatomics/N2/QZ/n2_n2-19.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Fri Jan 24 18:36:37 2020
Host name : nazare051.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.95000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
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: 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.077874 0.000000 1.000000 0.000000
IC 7.077874 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 71402.65 MHz ( 2.381736 cm-1)
@ Nuclear repulsion energy : 25.789473684211 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 3.52 seconds
Total CPU time used in HERMIT: 3.78 seconds
Total wall time used in HERMIT: 1.27 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
-15.723382 -1.394222 -0.453891
Huckel EHT eigenvalues for symmetry : 2
-0.667020
Huckel EHT eigenvalues for symmetry : 3
-0.667020
Huckel EHT eigenvalues for symmetry : 5
-15.705435 -0.804733 -0.195938
Huckel EHT eigenvalues for symmetry : 6
-0.350380
Huckel EHT eigenvalues for symmetry : 7
-0.350380
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 18:36:38 2020
Host name : nazare051.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -108.549882992 3.55D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005070
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.958441992 7.70D-01 -4.09D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.987318
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.978677821 1.35D-01 -2.02D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995582
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.980079637 2.99D-02 -1.40D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995004
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.980162629 4.04D-03 -8.30D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995240
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.980164492 4.01D-04 -1.86D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995228
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.980164507 4.65D-05 -1.45D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995233
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.980164507 7.94D-06 -2.49D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995232
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.980164507 8.50D-07 -8.24D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.980164507243 8.50D-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 -15.64851501 -1.53854683 -0.64187438 0.28796403 0.39181508
0.76704591 1.08020397 1.24254901 1.65188132 2.53341688
2.65054054 3.02431699 3.04787902 3.41466137 4.85349150
6.66247433 6.87909462 7.11492197 7.24719005 8.71994659
8.82518509 9.01753523 9.05775951
2 B3u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636
2.73280089 3.14594715 3.70038245 6.69704557 7.37106860
8.64851831 8.70335090 8.80305977 10.62920989 11.89023504
25.92545109
3 B2u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636
2.73280089 3.14594715 3.70038245 6.69704557 7.37106860
8.64851831 8.70335090 8.80305977 10.62920989 11.89023504
25.92545109
4 B1g 0.76704591 2.53341688 3.02431699 6.87909462 7.24719005
8.82518509 9.01753523 10.45525714
5 B1u -15.64201615 -0.74764545 0.28155048 0.59416352 0.95328659
1.15116921 1.33106612 1.72106335 2.64473694 3.08076813
3.34336097 3.56764713 3.85326105 4.65535127 6.33760040
7.10682244 7.43569623 8.42923054 8.89840218 9.55008161
9.58998262 10.85451801
6 B2g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159
3.00093696 3.44927829 5.15626129 7.68850003 8.45604929
8.84888123 8.96465234 10.06483419 13.25230779 19.11336966
26.91474335
7 B3g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159
3.00093696 3.44927829 5.15626129 7.68850003 8.45604929
8.84888123 8.96465234 10.06483419 13.25230779 19.11336966
26.91474335
8 Au 1.15116921 3.08076813 3.85326105 7.43569623 8.42923054
9.58998262 10.85451801 12.36275779
E(LUMO) : 0.19487563 au (symmetry 7)
- E(HOMO) : -0.64187438 au (symmetry 1)
------------------------------------------
gap : 0.83675001 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.501 0.271
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.980164507243
@ Nuclear repulsion: 25.789473684211
@ Electronic energy: -134.769638191453
@ Final gradient norm: 0.000000850486
Date and time (Linux) : Fri Jan 24 18:36:38 2020
Host name : nazare051.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7088 -0.0139 0.0030 0.0902 -0.0055 0.0000 0.1506
2 N :s 0.0103 0.6691 0.2272 0.1049 0.0143 -0.0000 0.9438
3 N :s 0.0002 0.0059 -0.0287 -0.8332 0.3697 0.0000 -2.1252
4 N :s -0.0045 -0.1121 0.0625 -0.1736 0.2020 -0.0000 0.7816
5 N :s -0.0037 -0.1412 0.2166 3.1500 -0.4270 -0.0000 3.2492
6 N :pz -0.0089 -0.4069 0.7156 -0.1725 -0.1629 -0.0000 -0.1175
7 N :pz 0.0038 0.0052 -0.0025 0.2221 0.4654 -0.0000 -0.1461
8 N :pz 0.0043 0.1381 -0.1226 -0.9406 -2.3353 0.0000 1.4846
9 N :pz 0.0021 0.0880 -0.0760 0.1101 2.0133 0.0000 -1.5501
10 N :dxx -0.0006 -0.0008 0.0015 -0.0310 0.0067 -0.0791 -0.0678
11 N :dyy -0.0006 -0.0008 0.0015 -0.0310 0.0067 0.0791 -0.0678
12 N :dzz -0.0007 0.0061 -0.0035 -0.0235 -0.0073 -0.0000 0.0109
13 N :dxx -0.0001 -0.0077 0.0048 -0.0491 -0.0042 0.3473 -0.0883
14 N :dyy -0.0001 -0.0077 0.0048 -0.0491 -0.0042 -0.3473 -0.0883
15 N :dzz 0.0023 0.0170 -0.0194 -0.1095 0.1249 0.0000 -0.4655
16 N :dxx 0.0001 -0.0006 -0.0108 -0.5914 0.2166 -0.3219 -1.2932
17 N :dyy 0.0001 -0.0006 -0.0108 -0.5914 0.2166 0.3219 -1.2932
18 N :dzz 0.0002 0.0062 -0.0144 -0.5805 -0.0799 0.0000 -0.1859
19 N :fxxz -0.0001 -0.0002 -0.0004 0.0075 0.0147 0.0023 -0.0044
20 N :fyyz -0.0001 -0.0002 -0.0004 0.0075 0.0147 -0.0023 -0.0044
21 N :fzzz -0.0002 -0.0023 0.0015 0.0063 0.0113 -0.0000 -0.0022
22 N :fxxz -0.0000 -0.0045 0.0040 0.1029 0.2319 -0.0016 -0.0911
23 N :fyyz -0.0000 -0.0045 0.0040 0.1029 0.2319 0.0016 -0.0911
24 N :fzzz -0.0002 -0.0067 0.0053 0.0962 0.2945 -0.0000 -0.2734
25 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 -0.0332 -0.0253
26 N :g500 -0.0001 0.0008 -0.0006 -0.0196 0.0086 -0.0000 -0.0505
27 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 -0.0344 -0.0211
28 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 0.0332 -0.0253
29 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 0.0344 -0.0211
30 N :g500 -0.0002 0.0000 0.0003 -0.0031 -0.0085 -0.0000 0.0239
Orbital 8 9 10 11 12 13
1 N :s 0.1735 -0.0745 0.0000 0.1847 -0.0000 0.3695
2 N :s 0.9995 -0.3401 0.0000 0.4505 -0.0000 0.8841
3 N :s -0.8816 -0.3330 -0.0000 -4.8759 -0.0000 -3.3333
4 N :s 2.2827 -3.7652 0.0000 5.1363 0.0000 6.6517
5 N :s 1.7444 0.9076 0.0000 2.3985 0.0000 1.9596
6 N :pz 0.5172 0.3514 -0.0000 0.0521 0.0000 -0.3382
7 N :pz 0.6304 3.6445 0.0000 -0.3485 0.0000 0.2025
8 N :pz -3.4049 -13.7852 0.0000 3.4308 -0.0000 -2.0163
9 N :pz 1.2620 -0.4454 -0.0000 -1.3620 0.0000 0.7181
10 N :dxx -0.0377 -0.0014 0.1301 -0.1020 0.1419 -0.1300
11 N :dyy -0.0377 -0.0014 -0.1301 -0.1020 -0.1419 -0.1300
12 N :dzz -0.0868 0.1292 0.0000 0.0206 -0.0000 -0.1921
13 N :dxx -0.1094 0.1444 -0.8571 -0.1209 -0.9896 -0.3655
14 N :dyy -0.1094 0.1444 0.8571 -0.1209 0.9896 -0.3655
15 N :dzz 0.1572 -0.9678 -0.0000 -1.3861 -0.0000 0.2884
16 N :dxx -0.4387 -0.5507 0.2223 -1.3393 0.1816 -0.8321
17 N :dyy -0.4387 -0.5507 -0.2223 -1.3393 -0.1816 -0.8321
18 N :dzz -1.5852 2.2406 -0.0000 0.0838 0.0000 -1.7535
19 N :fxxz 0.0233 0.0696 -0.0200 -0.0231 0.0293 0.0273
20 N :fyyz 0.0233 0.0696 0.0200 -0.0231 -0.0293 0.0273
21 N :fzzz 0.0148 0.0870 0.0000 -0.0028 0.0000 0.0142
22 N :fxxz 0.3279 1.5662 0.2209 -0.3141 -0.2477 0.2652
23 N :fyyz 0.3279 1.5662 -0.2209 -0.3141 0.2477 0.2652
24 N :fzzz 0.4922 1.2900 -0.0000 -0.8535 0.0000 0.5753
25 N :g500 -0.0088 -0.0109 0.0632 -0.0506 0.0673 -0.0342
26 N :g500 -0.0177 -0.0218 0.0000 -0.1011 0.0000 -0.0684
27 N :g500 -0.0359 0.0505 0.0690 -0.0272 0.0602 -0.1052
28 N :g500 -0.0088 -0.0109 -0.0632 -0.0506 -0.0673 -0.0342
29 N :g500 -0.0359 0.0505 -0.0690 -0.0272 -0.0602 -0.1052
30 N :g500 -0.0416 0.1117 0.0000 0.0776 0.0000 -0.1004
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6551 -0.2675 0.0104 0.7175 0.0000 0.2454 -0.6961
2 N :px -0.0129 0.7299 -0.5378 2.1275 -0.0000 0.4282 2.0131
3 N :px -0.0326 -3.1927 2.4931 -8.7607 0.0000 -1.7873 -8.9043
4 N :px -0.0517 1.0982 -0.3669 0.7373 -0.0000 0.0997 0.7815
5 N :dxz -0.0080 0.0113 0.1624 0.0502 0.0000 -0.2868 0.0183
6 N :dxz -0.0306 -0.0116 -0.7326 -0.3084 -0.0000 2.2413 -0.0472
7 N :dxz -0.0268 0.0156 0.8975 0.1625 0.0000 -0.7656 0.0766
8 N :fxxx 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732
9 N :fxyy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732
10 N :fxzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867
11 N :fxxx -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284
12 N :fxyy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284
13 N :fxzz 0.0047 0.3451 -0.2747 1.0044 -0.0000 0.2459 1.1750
14 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077
15 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077
16 N :g500 -0.0006 0.0032 0.0746 0.0256 0.0000 -0.1709 0.0081
Orbital 8 9 10 11
1 N :px 0.2225 -0.0000 -0.8961 -3.3921
2 N :px 0.6346 0.0000 0.5143 0.5842
3 N :px -0.8492 0.0000 -0.6083 4.3161
4 N :px -0.0709 0.0000 0.2958 0.6563
5 N :dxz 0.0976 0.0000 -1.3251 0.9184
6 N :dxz -0.7746 -0.0000 5.4021 -4.0461
7 N :dxz 0.6580 0.0000 -0.6281 0.5316
8 N :fxxx -0.0087 0.0154 -0.0244 0.0746
9 N :fxyy -0.0087 -0.0463 -0.0244 0.0746
10 N :fxzz 0.0811 -0.0000 0.1258 0.3763
11 N :fxxx 0.2998 -0.0255 0.1205 -0.3354
12 N :fxyy 0.2998 0.0766 0.1205 -0.3354
13 N :fxzz -0.6260 -0.0000 0.1583 -0.7064
14 N :g500 0.0316 -0.1266 -0.4267 0.3568
15 N :g500 0.0316 0.3798 -0.4267 0.3568
16 N :g500 0.0501 0.0000 -0.6847 0.4858
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6551 -0.2675 0.0104 0.7175 -0.0000 0.2454 -0.6961
2 N :py -0.0129 0.7299 -0.5378 2.1275 0.0000 0.4282 2.0131
3 N :py -0.0326 -3.1927 2.4931 -8.7607 -0.0000 -1.7873 -8.9043
4 N :py -0.0517 1.0982 -0.3669 0.7373 0.0000 0.0997 0.7815
5 N :dyz -0.0080 0.0113 0.1624 0.0502 -0.0000 -0.2868 0.0183
6 N :dyz -0.0306 -0.0116 -0.7326 -0.3084 0.0000 2.2413 -0.0472
7 N :dyz -0.0268 0.0156 0.8975 0.1625 -0.0000 -0.7656 0.0766
8 N :fxxy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732
9 N :fyyy 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732
10 N :fyzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867
11 N :fxxy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284
12 N :fyyy -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284
13 N :fyzz 0.0047 0.3451 -0.2747 1.0044 0.0000 0.2459 1.1750
14 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077
15 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077
16 N :g500 -0.0006 0.0032 0.0746 0.0256 -0.0000 -0.1709 0.0081
Orbital 8 9 10 11
1 N :py 0.2225 -0.0000 -0.8961 -3.3921
2 N :py 0.6346 0.0000 0.5143 0.5842
3 N :py -0.8492 0.0000 -0.6083 4.3161
4 N :py -0.0709 0.0000 0.2958 0.6563
5 N :dyz 0.0976 0.0000 -1.3251 0.9184
6 N :dyz -0.7746 -0.0000 5.4021 -4.0461
7 N :dyz 0.6580 0.0000 -0.6281 0.5316
8 N :fxxy -0.0087 -0.0463 -0.0244 0.0746
9 N :fyyy -0.0087 0.0154 -0.0244 0.0746
10 N :fyzz 0.0811 -0.0000 0.1258 0.3763
11 N :fxxy 0.2998 0.0766 0.1205 -0.3354
12 N :fyyy 0.2998 -0.0255 0.1205 -0.3354
13 N :fyzz -0.6260 -0.0000 0.1583 -0.7064
14 N :g500 0.0316 0.3798 -0.4267 0.3568
15 N :g500 0.0316 -0.1266 -0.4267 0.3568
16 N :g500 0.0501 0.0000 -0.6847 0.4858
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1583 0.2603 -0.2839 -0.0000 0.4771 2.5709 0.0700
2 N :dxy -0.6945 -1.7142 1.9791 0.0000 -2.1264 -9.8493 -0.1546
3 N :dxy 0.6438 0.4447 -0.3632 -0.0000 0.2155 0.7063 0.0234
4 N :fxyz -0.0047 -0.0400 -0.0586 -0.0000 -0.3296 0.0252 0.7688
5 N :fxyz 0.0032 0.4418 0.4954 0.0000 0.1595 -0.0772 -0.3666
6 N :g500 0.0663 0.1265 -0.1345 -0.1968 0.1494 1.0261 -0.0484
7 N :g500 0.0663 0.1265 -0.1345 0.1968 0.1494 1.0261 -0.0484
8 N :g500 0.0688 0.1380 -0.1204 -0.0000 0.5406 0.9249 0.2645
Orbital 8
1 N :dxy -2.0393
2 N :dxy 12.9014
3 N :dxy -0.6524
4 N :fxyz -0.0778
5 N :fxyz 0.0643
6 N :g500 -1.4480
7 N :g500 -1.4480
8 N :g500 -1.4147
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7091 -0.0027 -0.0036 0.0977 -0.0113 -0.0000 0.1281
2 N :s 0.0084 0.6108 -0.2356 0.2780 0.3556 -0.0000 0.5792
3 N :s 0.0010 0.0045 0.0075 -1.3611 0.2646 0.0000 -1.9135
4 N :s -0.0017 0.0449 -6.1226 -4.2398 -12.6161 0.0000 -12.2964
5 N :s -0.0046 0.0165 -10.3434 29.5109 -14.5923 -0.0000 15.6147
6 N :pz -0.0073 0.3498 -0.0730 -0.1314 -0.1525 -0.0000 0.7970
7 N :pz 0.0043 0.0027 -0.6962 -0.3525 -1.3673 0.0000 -1.5620
8 N :pz -0.0001 -0.0710 7.3482 1.8895 15.0422 -0.0000 14.0861
9 N :pz 0.0020 -0.0169 4.7609 -7.5889 5.3814 0.0000 -2.7478
10 N :dxx -0.0006 0.0020 0.0012 -0.0383 0.0169 0.0764 -0.0539
11 N :dyy -0.0006 0.0020 0.0012 -0.0383 0.0169 -0.0764 -0.0539
12 N :dzz -0.0006 0.0009 0.0052 -0.0257 0.0033 0.0000 -0.0122
13 N :dxx 0.0002 0.0004 0.0267 -0.0702 0.0837 -0.3473 -0.0671
14 N :dyy 0.0002 0.0004 0.0267 -0.0702 0.0837 0.3473 -0.0671
15 N :dzz 0.0013 -0.0024 -0.2757 -0.2546 -0.5473 0.0000 -0.7813
16 N :dxx 0.0004 0.0083 -0.0315 -1.6507 0.2038 0.6268 -2.1221
17 N :dyy 0.0004 0.0083 -0.0315 -1.6507 0.2038 -0.6268 -2.1221
18 N :dzz 0.0006 0.0070 -1.4058 -1.6118 -2.9005 0.0000 -3.7533
19 N :fxxz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 0.0056 -0.0349
20 N :fyyz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 -0.0056 -0.0349
21 N :fzzz -0.0001 0.0002 0.0095 0.0067 0.0183 0.0000 0.0227
22 N :fxxz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 -0.0561 -0.8477
23 N :fyyz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 0.0561 -0.8477
24 N :fzzz 0.0002 0.0042 -0.2543 -0.1381 -0.4917 0.0000 -0.5937
25 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 0.0304 -0.0178
26 N :g500 -0.0002 0.0006 0.0035 -0.0287 0.0140 0.0000 -0.0355
27 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 0.0393 -0.0135
28 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 -0.0304 -0.0178
29 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 -0.0393 -0.0135
30 N :g500 -0.0002 0.0004 -0.0079 -0.0080 -0.0171 0.0000 -0.0214
Orbital 8 9 10 11 12
1 N :s -0.1863 -0.0542 0.0000 -0.3500 -0.0538
2 N :s -1.3123 -0.1719 0.0000 -0.6614 -0.2430
3 N :s 2.6307 1.2309 -0.0000 7.4937 1.3212
4 N :s -14.4644 30.3773 -0.0000 -16.2470 -1.2524
5 N :s -25.5086 3.2612 0.0000 -21.8980 4.4439
6 N :pz 0.5877 0.9018 0.0000 -0.2985 -0.0653
7 N :pz -0.9582 4.7728 -0.0000 0.4998 -0.1125
8 N :pz 14.5545 -42.0744 0.0000 4.1308 -2.3730
9 N :pz 6.7580 -2.7544 -0.0000 4.9513 -1.1253
10 N :dxx 0.0634 0.0203 -0.1172 0.1747 -0.0043
11 N :dyy 0.0634 0.0203 0.1172 0.1747 -0.0043
12 N :dzz 0.0579 -0.0105 0.0000 0.1284 0.0878
13 N :dxx 0.2053 -0.1127 0.8852 0.5327 0.2431
14 N :dyy 0.2053 -0.1127 -0.8852 0.5327 0.2431
15 N :dzz -0.1621 1.8503 -0.0000 0.8145 -0.0659
16 N :dxx 2.0047 1.2646 -0.5844 3.0016 -0.3784
17 N :dyy 2.0047 1.2646 0.5844 3.0016 -0.3784
18 N :dzz -1.4018 6.5879 -0.0000 1.1427 0.3132
19 N :fxxz -0.0179 0.0963 -0.0235 0.0106 -0.0148
20 N :fyyz -0.0179 0.0963 0.0235 0.0106 -0.0148
21 N :fzzz 0.0077 -0.0602 0.0000 -0.0061 0.0287
22 N :fxxz -0.6263 2.6109 0.4120 0.1980 0.8343
23 N :fyyz -0.6263 2.6109 -0.4120 0.1980 0.8343
24 N :fzzz -0.3362 1.7428 -0.0000 0.2940 -0.0285
25 N :g500 0.0289 0.0026 -0.0541 0.0703 -0.0044
26 N :g500 0.0578 0.0052 -0.0000 0.1406 -0.0087
27 N :g500 0.0422 -0.0158 -0.0922 0.0952 0.0155
28 N :g500 0.0289 0.0026 0.0541 0.0703 -0.0044
29 N :g500 0.0422 -0.0158 0.0922 0.0952 0.0155
30 N :g500 -0.0039 0.0515 -0.0000 0.0320 0.0473
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919
2 N :px 0.1864 0.8680 0.1505 -4.0527 -1.0428 -0.0000 3.5101
3 N :px -0.7235 -3.4445 2.0469 19.1176 0.3016 0.0000 -17.7602
4 N :px 0.9976 2.5527 2.0170 -0.5332 -1.6843 -0.0000 0.5858
5 N :dxz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494
6 N :dxz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053
7 N :dxz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 -0.0000 2.6215
8 N :fxxx 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970
9 N :fxyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970
10 N :fxzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699
11 N :fxxx 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486
12 N :fxyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486
13 N :fxzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 -0.0000 1.1508
14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215
15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215
16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955
Orbital 8 9 10
1 N :px -0.3186 -1.8704 -0.0000
2 N :px -0.7371 -0.1881 -0.0000
3 N :px -1.2009 0.8919 0.0000
4 N :px -0.7887 -0.1684 -0.0000
5 N :dxz 0.3310 0.2524 0.0000
6 N :dxz 0.4468 -0.0865 0.0000
7 N :dxz 2.2421 1.3938 -0.0000
8 N :fxxx -0.0267 0.0048 0.0177
9 N :fxyy -0.0267 0.0048 -0.0531
10 N :fxzz -0.0253 -0.0981 -0.0000
11 N :fxxx -0.1419 -0.1931 -0.0612
12 N :fxyy -0.1419 -0.1931 0.1837
13 N :fxzz -1.5227 -1.0805 -0.0000
14 N :g500 0.1863 -0.0299 0.1820
15 N :g500 0.1863 -0.0299 -0.5459
16 N :g500 0.2571 0.4977 0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919
2 N :py 0.1864 0.8680 0.1505 -4.0527 -1.0428 0.0000 3.5101
3 N :py -0.7235 -3.4445 2.0469 19.1176 0.3016 -0.0000 -17.7602
4 N :py 0.9976 2.5527 2.0170 -0.5332 -1.6843 0.0000 0.5858
5 N :dyz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494
6 N :dyz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053
7 N :dyz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 0.0000 2.6215
8 N :fxxy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970
9 N :fyyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970
10 N :fyzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699
11 N :fxxy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486
12 N :fyyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486
13 N :fyzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 0.0000 1.1508
14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215
15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215
16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955
Orbital 8 9 10
1 N :py -0.3186 -1.8704 -0.0000
2 N :py -0.7371 -0.1881 -0.0000
3 N :py -1.2009 0.8919 0.0000
4 N :py -0.7887 -0.1684 0.0000
5 N :dyz 0.3310 0.2524 -0.0000
6 N :dyz 0.4468 -0.0865 0.0000
7 N :dyz 2.2421 1.3938 -0.0000
8 N :fxxy -0.0267 0.0048 -0.0531
9 N :fyyy -0.0267 0.0048 0.0177
10 N :fyzz -0.0253 -0.0981 -0.0000
11 N :fxxy -0.1419 -0.1931 0.1837
12 N :fyyy -0.1419 -0.1931 -0.0612
13 N :fyzz -1.5227 -1.0805 -0.0000
14 N :g500 0.1863 -0.0299 -0.5459
15 N :g500 0.1863 -0.0299 0.1820
16 N :g500 0.2571 0.4977 -0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1528 -0.2345 0.0612 0.0000 0.9637 0.7771 -0.4718
2 N :dxy -0.6945 1.7705 -0.9443 -0.0000 -3.3338 -0.5425 3.9880
3 N :dxy 1.2536 -1.1689 -0.4280 0.0000 0.8808 0.0274 -0.3528
4 N :fxyz 0.0112 -0.0470 -0.0808 -0.0000 0.3698 -0.4852 0.7003
5 N :fxyz -0.1122 0.8239 1.3606 0.0000 -1.0708 0.5142 0.3837
6 N :g500 0.0608 -0.1082 0.0197 0.2124 0.2955 -0.0217 -0.4307
7 N :g500 0.0608 -0.1082 0.0197 -0.2124 0.2955 -0.0217 -0.4307
8 N :g500 0.0787 -0.1843 -0.0209 0.0000 0.9610 -0.0403 -1.0795
Orbital 8
1 N :dxy -3.7078
2 N :dxy 18.7162
3 N :dxy -1.1186
4 N :fxyz -0.0414
5 N :fxyz -0.7488
6 N :g500 -1.9917
7 N :g500 -1.9917
8 N :g500 -1.6212
Total CPU time used in SIRIUS : 0.52 seconds
Total wall time used in SIRIUS : 0.28 seconds
Date and time (Linux) : Fri Jan 24 18:36:38 2020
Host name : nazare051.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.4356286812641628
Iter. 1: Coupled cluster CC2 energy : -109.4354177774892634
Iter. 2: Coupled cluster CC2 energy : -109.4400705087484198
Iter. 3: Coupled cluster CC2 energy : -109.4407702057030463
Iter. 4: Coupled cluster CC2 energy : -109.4406979005415934
Iter. 5: Coupled cluster CC2 energy : -109.4406945867819445
Iter. 6: Coupled cluster CC2 energy : -109.4406969763865476
Iter. 7: Coupled cluster CC2 energy : -109.4406968751145683
Iter. 8: Coupled cluster CC2 energy : -109.4406968138711846
Iter. 9: Coupled cluster CC2 energy : -109.4406968139802103
CC2 energy converged to within 0.10D-07 is -109.440696813980
Final 2-norm of the CC vector function: 5.08849217D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9801645072
Total MP2 energy: -109.4356286813
Total CC2 energy: -109.4406968140
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5979646197 16.2714450095
2 0.6857630096 18.6605607307
3 0.7143944195 19.4396610265
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.842732194322849
@@ 1 2 -108.754933804399343
@@ 1 3 -108.726302394477514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8469 %
Double Excitation Contribution : 5.1531 %
||T1||/||T2|| : 4.2902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.957144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.050781 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.090001 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.049576 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.090001 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.049576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1584 %
Double Excitation Contribution : 3.8416 %
||T1||/||T2|| : 5.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.712038 |
| 2 2 | 1 1 | 82 | | -0.301045 |
| 3 3 | 1 1 | 97 | | -0.301045 |
| 5 5 | 1 2 | 140 | | 0.502622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047940 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.044151 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.052666 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.052666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8106 %
Double Excitation Contribution : 7.1894 %
||T1||/||T2|| : 3.5930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.575994 |
| 5 5 | 1 2 | 140 | | -0.762396 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.103104 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.103104 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.072463 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.072463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192677
Printed all double excitations greater than 0.053626
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5559904503 15.1292697612
2 0.6610850597 17.9890395555
3 0.6969854740 18.9659395212
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.884706363641499
@@ 1 2 -108.779611754260856
@@ 1 3 -108.743711340001894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5618 %
Double Excitation Contribution (+/-): 0.4904 % / 0.9478 %
||T1||/||T2|| : 8.2785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.960500 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.029274 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.029274 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.040461 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.040461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7061 %
Double Excitation Contribution (+/-): 0.3777 % / 0.9162 %
||T1||/||T2|| : 8.7342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.746322 |
| 5 5 | 1 2 | 140 | | -0.627537 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.023051 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.023051 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.024867 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.024867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6864 %
Double Excitation Contribution (+/-): 0.4673 % / 0.8464 %
||T1||/||T2|| : 8.6675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.371725 |
| 2 2 | 1 1 | 82 | | 0.601313 |
| 3 3 | 1 1 | 97 | | 0.601313 |
| 5 5 | 1 2 | 140 | | 0.276126 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025447 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026000 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022923
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5388657446 14.6632828137
2 0.6347936387 17.2736135972
3 0.6678374859 18.1727824179
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.901831069386304
@@ 2 2 -108.805903175261193
@@ 2 3 -108.772859328107998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0141 %
Double Excitation Contribution : 5.9859 %
||T1||/||T2|| : 3.9631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.942447 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.123906 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056856 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.098025 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.052385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1842 %
Double Excitation Contribution : 4.8158 %
||T1||/||T2|| : 4.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.957239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.064445 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.083549 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.046983 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084491 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.046803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195125
Printed all double excitations greater than 0.043890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7694 %
Double Excitation Contribution : 3.2306 %
||T1||/||T2|| : 5.4730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.960683 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.067017 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.035948
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4444440509 12.0939378284
2 0.6209799526 16.8977240762
3 0.6599638690 17.9585304048
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.996252763097146
@@ 2 2 -108.819716861404601
@@ 2 3 -108.780732944952405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7077 %
Double Excitation Contribution (+/-): 0.3344 % / 0.9578 %
||T1||/||T2|| : 8.7398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.949486 |
| 6 5 | 2 2 | 98 | | -0.273233 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.031474 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.031449 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043552 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5265 %
Double Excitation Contribution (+/-): 0.4736 % / 0.9999 %
||T1||/||T2|| : 8.1772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.412359 |
| 2 1 | 1 3 | 31 | | 0.890124 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.032972 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.027601 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039294 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.038625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8415 %
Double Excitation Contribution (+/-): 0.3182 % / 0.8403 %
||T1||/||T2|| : 9.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.881140 |
| 2 1 | 1 3 | 31 | | -0.420331 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.021592 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021527
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5388657446 14.6632828137
2 0.6347936387 17.2736135972
3 0.6678374859 18.1727824179
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.901831069386319
@@ 3 2 -108.805903175261250
@@ 3 3 -108.772859328107984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0141 %
Double Excitation Contribution : 5.9859 %
||T1||/||T2|| : 3.9631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.942447 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.098025 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.052385 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.123906 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.056856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1842 %
Double Excitation Contribution : 4.8158 %
||T1||/||T2|| : 4.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.957239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.064445 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084491 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.046803 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.083549 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.046983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195125
Printed all double excitations greater than 0.043890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7694 %
Double Excitation Contribution : 3.2306 %
||T1||/||T2|| : 5.4730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.960683 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050385 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.067017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.035948
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4444440509 12.0939378284
2 0.6209799526 16.8977240762
3 0.6599638690 17.9585304048
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.996252763097161
@@ 3 2 -108.819716861404643
@@ 3 3 -108.780732944952405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7077 %
Double Excitation Contribution (+/-): 0.3344 % / 0.9578 %
||T1||/||T2|| : 8.7398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.949486 |
| 7 5 | 2 2 | 98 | | -0.273233 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043552 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023815 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.031474 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.031449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5265 %
Double Excitation Contribution (+/-): 0.4736 % / 0.9999 %
||T1||/||T2|| : 8.1772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.412359 |
| 3 1 | 1 3 | 31 | | 0.890124 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.032972 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.027601 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038625 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.039294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8415 %
Double Excitation Contribution (+/-): 0.3182 % / 0.8403 %
||T1||/||T2|| : 9.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.881140 |
| 3 1 | 1 3 | 31 | | -0.420331 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022827 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.021592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021527
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7194708641 19.5777981109
2 0.7242650357 19.7082541568
3 0.9772083414 26.5911916300
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.721225949878885
@@ 4 2 -108.716431778262645
@@ 4 3 -108.463488472617072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9396 %
Double Excitation Contribution : 3.0604 %
||T1||/||T2|| : 5.6281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.692890 |
| 3 2 | 1 1 | 25 | | 0.692890 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042810 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040890 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040890 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0835 %
Double Excitation Contribution : 2.9165 %
||T1||/||T2|| : 5.7696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.693492 |
| 3 2 | 1 1 | 25 | | -0.693492 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.038060 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.038060 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038060 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197062
Printed all double excitations greater than 0.034155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3192 %
Double Excitation Contribution : 4.6808 %
||T1||/||T2|| : 4.5126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.974944 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.047332 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.045733 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.080561 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.045168 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.080561 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.045168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195263
Printed all double excitations greater than 0.043270
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7118968113 19.3716976512
2 0.7249539438 19.7270002997
3 0.9688094514 26.3626462093
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.728800002639900
@@ 4 2 -108.715742870162657
@@ 4 3 -108.471887362541665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1113 %
Double Excitation Contribution (+/-): 0.2294 % / 0.6593 %
||T1||/||T2|| : 10.5602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.699513 |
| 3 2 | 1 1 | 25 | | 0.699513 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.003857 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.003857 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006138 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004078 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004746 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006636 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005027 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004247 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004878 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009250 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.005291 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008930 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.004097 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004746 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006636 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004247 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005027 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006138 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004078 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004386 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007485 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008817 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007485 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004386 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006841 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.009581 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004878 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009250 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008930 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.005291 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.004097 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006841 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009581 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.009572 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.013975 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009053 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009888 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007892 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009073 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.009340 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.012366 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004549 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005200 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005173 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.008481 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004643 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004367 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017484 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.005607 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008841 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005208 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006833 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004565 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016515 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.003815 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010844 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009393 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016515 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009393 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009340 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.012366 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004549 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005200 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005173 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.008481 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004643 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004367 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005208 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006833 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004565 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017484 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.005607 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008841 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.009572 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.013975 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009053 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009888 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007892 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009073 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.003815 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010844 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004394 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008858 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.004028 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.003835 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004394 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008858 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.004028 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.003835 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.007588 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.009299 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004551 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.003985 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011386 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005310 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004489 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009299 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004551 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007588 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011386 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005310 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.004489 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.003985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.003771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0233 %
Double Excitation Contribution (+/-): 0.2395 % / 0.7372 %
||T1||/||T2|| : 10.0688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.700444 |
| 3 2 | 1 1 | 25 | | -0.700444 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020210 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5456 %
Double Excitation Contribution (+/-): 0.4233 % / 1.0310 %
||T1||/||T2|| : 8.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.988827 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.029480 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.029480 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.040125 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.040125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024119
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4707791300 12.8105517847
2 0.5954776795 16.2037719251
3 0.6263676400 17.0443305088
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.969917683970095
@@ 5 2 -108.845219134487721
@@ 5 3 -108.814329173979274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7758 %
Double Excitation Contribution : 2.2242 %
||T1||/||T2|| : 6.6302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.675050 |
| 7 3 | 1 1 | 101 | | -0.675050 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.032462 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.032462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197763
Printed all double excitations greater than 0.029828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8044 %
Double Excitation Contribution : 4.1956 %
||T1||/||T2|| : 4.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.283850 |
| 5 1 | 1 3 | 57 | | 0.802406 |
| 6 2 | 1 1 | 85 | | 0.329262 |
| 7 3 | 1 1 | 101 | | 0.329262 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053641 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.048791 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.059986 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.043054 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.059986 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.043054 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.042427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0229 %
Double Excitation Contribution : 4.9771 %
||T1||/||T2|| : 4.3694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.529609 |
| 5 1 | 1 3 | 57 | | 0.495154 |
| 6 2 | 1 1 | 85 | | -0.445265 |
| 7 3 | 1 1 | 101 | | -0.445265 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.065648 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.058898 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.065648 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.058898 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.044619
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3767918041 10.2530265478
2 0.4168475008 11.3429975015
3 0.5831658122 15.8687489740
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.063905009905895
@@ 5 2 -109.023849313168498
@@ 5 3 -108.857531001777033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5073 %
Double Excitation Contribution (+/-): 0.1528 % / 0.3398 %
||T1||/||T2|| : 14.2119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.660787 |
| 6 2 | 2 1 | 86 | | -0.231968 |
| 7 3 | 1 1 | 101 | | 0.660787 |
| 7 3 | 2 1 | 102 | | -0.231968 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.002959 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.002959 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007173 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008400 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006477 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003236 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.002948 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004011 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003193 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003198 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.002961 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003799 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003017 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010321 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005345 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003003 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003193 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003198 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003236 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004011 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.002961 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003799 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003017 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005345 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003489 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003122 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008400 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008131 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006477 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005509 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010321 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007173 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005686 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.002851 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.002948 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005279 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003003 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003169 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003122 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002996 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003122 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002996 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003464 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007160 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004758 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.002925 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007160 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004758 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.002925 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005529 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003062 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004154 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003488 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003023 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003280 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.002898 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005529 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003062 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.002864 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003443 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003058 |
| 6 1 1 2 | 10 7 3 1 | 42 52 | (+) 34246 | 0.002852 |
| 6 1 1 2 | 13 7 3 1 | 45 52 | (+) 34249 | 0.002922 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004297 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006227 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003031 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007043 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.002959 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004964 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006121 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003568 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007043 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004964 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003066 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003464 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007160 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004758 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.002925 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007160 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004758 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.002925 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004154 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003488 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003023 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003280 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.002898 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005529 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003062 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005529 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003062 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007043 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004964 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003058 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006121 |
| 7 1 1 3 | 10 7 2 1 | 26 60 | (+) 47910 | 0.002852 |
| 7 1 1 3 | 13 7 2 1 | 29 60 | (+) 47913 | 0.002922 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003568 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.002864 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.003443 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004297 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006227 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003031 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007043 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.002959 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004964 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003066 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003193 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003193 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008131 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005509 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005686 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.002851 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005279 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003489 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003169 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.002808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.1287 % / 0.3921 %
||T1||/||T2|| : 13.8207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.669055 |
| 6 2 | 2 1 | 86 | | -0.213114 |
| 7 3 | 1 1 | 101 | | -0.669055 |
| 7 3 | 2 1 | 102 | | 0.213114 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007389 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.009874 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006452 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004019 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006804 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003261 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006077 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003228 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003601 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004067 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003635 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003313 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003828 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003288 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003258 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003082 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004247 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003079 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010702 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003272 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004666 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.002896 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003246 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003288 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003258 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004019 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003601 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003082 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004247 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003079 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003272 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004666 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.002896 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004067 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003313 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003828 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007606 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003796 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.009874 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006767 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006452 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010702 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007389 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006804 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003559 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003261 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006077 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003228 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003246 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003635 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003522 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007152 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004861 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.002919 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004042 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003494 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004313 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003665 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003096 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003365 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.002947 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005240 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003026 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004160 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003237 |
| 6 1 1 2 | 10 7 3 1 | 42 52 | (+) 34246 | 0.002927 |
| 6 1 1 2 | 13 7 3 1 | 45 52 | (+) 34249 | 0.002905 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.002907 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003737 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004543 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006775 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003265 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.002914 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006723 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003122 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004845 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003007 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003043 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003522 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004042 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003494 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007152 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004861 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.002919 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004313 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003665 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.003096 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003365 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.002947 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005240 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003026 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003007 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003237 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003737 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.002914 |
| 7 1 1 3 | 10 7 2 1 | 26 60 | (+) 47910 | -0.002927 |
| 7 1 1 3 | 13 7 2 1 | 29 60 | (+) 47913 | -0.002905 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.002907 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.004160 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004543 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006775 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003265 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.006723 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003122 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004845 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003043 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003841 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003512 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003011 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003090 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.003855 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003430 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003676 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003841 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003512 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003011 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003090 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007606 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003796 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006767 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.003855 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003559 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003430 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5949 %
Double Excitation Contribution (+/-): 0.4476 % / 0.9575 %
||T1||/||T2|| : 8.3768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.235674 |
| 5 1 | 1 3 | 57 | | 0.941372 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.039070 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.039070 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.026182 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.026182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023707
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4013035975 10.9200263756
2 0.7065728105 19.2268242182
3 0.7286224449 19.8268252928
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.039393216511414
@@ 6 2 -108.734124003505087
@@ 6 3 -108.712074369056268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5754 %
Double Excitation Contribution : 4.4246 %
||T1||/||T2|| : 4.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.944718 |
| 6 1 | 2 3 | 34 | | -0.233523 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.078622 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.044048 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.048298 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.099415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5081 %
Double Excitation Contribution : 3.4919 %
||T1||/||T2|| : 5.2571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.971842 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062268 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054775 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.054265 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.040286 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3950 %
Double Excitation Contribution : 5.6050 %
||T1||/||T2|| : 4.1038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.958333 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.051199 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.096598 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.096056 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.051704 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057221 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.052774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194314
Printed all double excitations greater than 0.047350
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3519982166 9.5783587120
2 0.6952717909 18.9193078327
3 0.7257602030 19.7489397276
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.088698597420120
@@ 6 2 -108.745425023074247
@@ 6 3 -108.714936610999814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9082 %
Double Excitation Contribution (+/-): 0.3141 % / 0.7777 %
||T1||/||T2|| : 9.5180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.953136 |
| 6 1 | 2 3 | 34 | | -0.271288 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037779 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.021273 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027213 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.027097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8337 %
Double Excitation Contribution (+/-): 0.3566 % / 0.8097 %
||T1||/||T2|| : 9.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.327644 |
| 5 2 | 1 1 | 49 | | 0.910745 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027346 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.025265 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.023656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2590 %
Double Excitation Contribution (+/-): 0.4783 % / 1.2627 %
||T1||/||T2|| : 7.5126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.899551 |
| 5 2 | 1 1 | 49 | | -0.365674 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.031855 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.044242 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.033924 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026389
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4013035975 10.9200263756
2 0.7065728105 19.2268242182
3 0.7286224449 19.8268252928
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.039393216511428
@@ 7 2 -108.734124003505073
@@ 7 3 -108.712074369056324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5754 %
Double Excitation Contribution : 4.4246 %
||T1||/||T2|| : 4.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.944718 |
| 7 1 | 2 3 | 34 | | -0.233523 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.099415 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.048298 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.044048 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.078622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5081 %
Double Excitation Contribution : 3.4919 %
||T1||/||T2|| : 5.2571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.971842 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.054265 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.040286 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046433 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054775 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3950 %
Double Excitation Contribution : 5.6050 %
||T1||/||T2|| : 4.1038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.958333 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.051704 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.096056 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.096598 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.051199 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057221 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.052774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194314
Printed all double excitations greater than 0.047350
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3519982166 9.5783587120
2 0.6952717909 18.9193078327
3 0.7257602030 19.7489397276
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.088698597420134
@@ 7 2 -108.745425023074247
@@ 7 3 -108.714936610999857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9082 %
Double Excitation Contribution (+/-): 0.3141 % / 0.7777 %
||T1||/||T2|| : 9.5180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.953136 |
| 7 1 | 2 3 | 34 | | -0.271288 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027213 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.021273 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.027097 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8337 %
Double Excitation Contribution (+/-): 0.3566 % / 0.8097 %
||T1||/||T2|| : 9.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.327644 |
| 5 3 | 1 1 | 57 | | 0.910745 |
+-----------------------------------------------------------------------------+
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.023656 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.025265 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2590 %
Double Excitation Contribution (+/-): 0.4783 % / 1.2627 %
||T1||/||T2|| : 7.5126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.899551 |
| 5 3 | 1 1 | 57 | | -0.365674 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.033924 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042784 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.031855 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.044242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026389
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4530913661 12.3292432449
2 0.4707790245 12.8105489140
3 0.8889127150 24.1885454161
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.987605447890800
@@ 8 2 -108.969917789466052
@@ 8 3 -108.551784099011471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution : 1.8995 %
||T1||/||T2|| : 7.1864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.671459 |
| 7 2 | 1 1 | 25 | | 0.671460 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007817 |
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006208 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007513 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006244 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.007811 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007482 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006394 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007144 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006068 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.005718 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.005718 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.006358 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.009533 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011869 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009181 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007805 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007428 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.016397 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009555 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007805 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009345 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.007522 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.005675 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007144 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006068 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.006358 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.016397 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009554 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007805 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009345 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.009533 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011869 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009181 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007805 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007428 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.007522 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.005675 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006244 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.007811 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007482 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006394 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007817 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006208 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007513 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007262 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015210 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.009969 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006037 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015210 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.009969 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006037 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009010 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007762 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.005778 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006349 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006884 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006133 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.011782 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006278 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011783 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006278 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.007452 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.007452 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.005867 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.005867 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014771 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014772 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010063 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010064 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006330 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007262 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015210 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.009969 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006037 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015210 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.009969 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006037 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.011783 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006278 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009010 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007761 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.005778 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006349 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006884 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006133 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011782 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006278 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014771 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.007452 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.005867 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.007452 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.005867 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010064 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014772 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010064 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006330 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007144 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006068 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.010387 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006827 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007805 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008089 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006169 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.009662 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.009078 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006358 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.006295 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006250 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006200 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.006318 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.008416 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007522 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.005675 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.009893 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005759 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014972 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.011355 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007805 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007292 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006171 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007765 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007144 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.006068 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014973 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.011355 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007805 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007292 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.009078 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006358 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.006295 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006250 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.006318 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.008416 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007522 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.010387 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006827 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007805 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.005675 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.009892 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006170 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.009662 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006200 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007764 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008089 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006169 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.005513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7758 %
Double Excitation Contribution : 2.2242 %
||T1||/||T2|| : 6.6302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.675051 |
| 7 2 | 1 1 | 25 | | 0.675048 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032463 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197763
Printed all double excitations greater than 0.029828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3087 %
Double Excitation Contribution : 3.6913 %
||T1||/||T2|| : 5.1079
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 | 42 | | 0.667843 |
| 7 2 | 2 1 | 26 | | 0.667679 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008388 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009640 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.029167 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.008887 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.034703 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010652 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.034697 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.010649 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.029173 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008890 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009638 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008392 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.011294 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.012847 |
| 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | 0.009785 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.010889 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.014480 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.014811 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | -0.015616 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007747 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.016039 |
| 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | -0.015773 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.012452 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.017748 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007866 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | -0.011331 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | 17597 | 0.008452 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012844 |
| 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.009782 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.011290 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.010889 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.014486 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014805 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | -0.015616 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007747 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.016036 |
| 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | -0.015772 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.012449 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007868 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.017752 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.011334 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | 31261 | 0.008454 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.037717 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.017052 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.030441 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | -0.011744 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.011623 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.026114 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.028173 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.020017 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016606 |
| 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | -0.008959 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.010856 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.024861 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.009623 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.014878 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019294 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.018951 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.034766 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015227 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.014160 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.020157 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.015208 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.034775 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.015230 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.028181 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.020021 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.016610 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024867 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009626 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014881 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.037724 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.017055 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.019300 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.018957 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.014162 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.026123 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008960 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.010859 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.020163 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | 0.015210 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.030451 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011745 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.011625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196274
Printed all double excitations greater than 0.007685
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4168469781 11.3429832785
2 0.4525765524 12.3152344525
3 0.8789742435 23.9181058514
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.023849835854932
@@ 8 2 -108.988120261552751
@@ 8 3 -108.561722570447088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.1287 % / 0.3921 %
||T1||/||T2|| : 13.8207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.669062 |
| 6 3 | 2 1 | 42 | | -0.213114 |
| 7 2 | 1 1 | 25 | | 0.669050 |
| 7 2 | 2 1 | 26 | | -0.213109 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003042 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003138 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.003727 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003465 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003872 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | 0.003048 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003289 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004036 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005499 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004452 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003351 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004837 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006636 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005111 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004105 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003289 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007604 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004836 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003796 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006636 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006768 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005111 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004105 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004037 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005499 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004453 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003352 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.003727 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003559 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003464 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003872 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003048 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003043 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003138 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003522 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007153 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004862 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.002919 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004042 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003495 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004313 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003666 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003097 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003365 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.002947 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005240 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003026 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.004159 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003237 |
| 6 4 1 2 | 10 7 3 1 | 42 52 | (+) 17756 | 0.002927 |
| 6 4 1 2 | 13 7 3 1 | 45 52 | (+) 17759 | 0.002905 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003738 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003007 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.002907 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004543 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006775 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003265 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003430 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003122 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | 0.002914 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006723 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004845 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003044 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003522 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004042 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003494 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007153 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004861 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.002919 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005240 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003026 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004313 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003666 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003097 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003364 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.002947 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006723 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003237 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003738 |
| 7 1 1 2 | 10 15 2 1 | 26 60 | (+) 31420 | 0.002927 |
| 7 1 1 2 | 13 15 2 1 | 29 60 | (+) 31423 | 0.002905 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.002907 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | -0.002914 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003007 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004845 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004160 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004543 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006775 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003265 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003430 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003122 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003044 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003842 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003512 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003258 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003011 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004755 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003270 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003855 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004496 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003081 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004245 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003090 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003079 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.002944 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004019 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003676 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003272 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004666 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007771 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004343 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.002897 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003602 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003842 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003512 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003258 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003011 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007770 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004343 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003081 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004244 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003090 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003079 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004019 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003676 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007604 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004754 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003796 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003270 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006768 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003855 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003272 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004665 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.002897 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004495 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003560 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.002944 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3098 %
Double Excitation Contribution (+/-): 0.1602 % / 0.5300 %
||T1||/||T2|| : 11.9952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.675497 |
| 7 2 | 1 1 | 25 | | -0.675491 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003492 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004964 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003559 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004510 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | 0.003326 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.004057 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003593 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007058 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004168 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.003947 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005568 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007157 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005266 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004498 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003645 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003783 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004056 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003593 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007712 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.005569 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004813 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007157 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007413 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005265 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.004498 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007058 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004168 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003947 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003645 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003783 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004964 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.004209 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003559 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004510 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.003326 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003492 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003652 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004257 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003641 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004257 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003641 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015902 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.005542 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.005503 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009062 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.012596 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005925 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004907 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003463 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004197 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005532 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004620 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006940 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003645 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003648 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005532 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003652 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004257 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003641 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004257 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.003641 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015902 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005542 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005503 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.012596 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005925 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004907 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | -0.003463 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003648 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005532 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005532 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004197 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004620 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006940 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003645 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004057 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003593 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003449 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.004449 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004621 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.003461 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005886 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.004561 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003845 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004230 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003783 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003547 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004974 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003441 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.008291 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004522 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003903 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003336 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004057 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003593 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003449 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008291 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004522 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004561 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004230 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003783 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007712 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004449 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004813 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004621 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007413 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003461 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003547 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004974 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005886 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.004209 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003846 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003903 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003441 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.003323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8231 %
Double Excitation Contribution (+/-): 0.3102 % / 0.8667 %
||T1||/||T2|| : 9.1634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.210980 |
| 6 3 | 2 1 | 42 | | 0.665233 |
| 7 2 | 1 1 | 25 | | 0.210955 |
| 7 2 | 2 1 | 26 | | 0.665153 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006546 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007104 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.011316 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014044 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014040 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (+) 7029 | 0.004396 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.011319 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018055 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007104 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009081 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006546 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006222 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.004799 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005752 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009774 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.009996 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005413 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005971 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005413 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.009773 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.005757 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006921 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009647 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005892 |
| 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | 0.004535 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006083 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004994 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005750 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006220 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.004799 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009774 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.009996 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005972 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.009771 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.005757 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | 0.005956 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.006093 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006922 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009649 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005894 |
| 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | 0.004535 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006084 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004995 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.016639 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007928 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.016077 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005827 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006730 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.014032 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.008103 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.014208 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007191 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010480 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006800 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008621 |
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005404 |
| 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | 0.004446 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006388 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.012754 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004841 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.007837 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010110 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.010017 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.007784 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.009649 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015399 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007026 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.007221 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.007304 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010372 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007769 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015399 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007026 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.008101 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.014206 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007192 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010482 |
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005406 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006800 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008621 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.012756 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004842 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.007837 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.016642 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007929 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (+) 44202 | -0.004397 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010112 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.010020 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.007785 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.009651 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.007222 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.007306 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018059 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.014035 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | 0.004447 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009083 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006390 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010374 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007770 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.016080 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005828 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.004339
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.4406968139802103
Iter. 1: Coupled cluster CCSD energy : -109.4293387483849642
Iter. 2: Coupled cluster CCSD energy : -109.4369843367802417
Iter. 3: Coupled cluster CCSD energy : -109.4381863545675486
Iter. 4: Coupled cluster CCSD energy : -109.4384551135718766
Iter. 5: Coupled cluster CCSD energy : -109.4384934996317327
Iter. 6: Coupled cluster CCSD energy : -109.4385041624119026
Iter. 7: Coupled cluster CCSD energy : -109.4385054258474383
Iter. 8: Coupled cluster CCSD energy : -109.4385054965379567
Iter. 9: Coupled cluster CCSD energy : -109.4385054819466490
Iter. 10: Coupled cluster CCSD energy : -109.4385054935519577
Iter. 11: Coupled cluster CCSD energy : -109.4385054930247492
CCSD energy converged to within 0.10D-07 is -109.438505493025
Final 2-norm of the CC vector function: 1.31829107D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9801645072
Total RSTAR energy: -109.4406968140
Total CCSD energy: -109.4385054930
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6038602812 16.4318741201
2 0.6827286414 18.5779913733
3 0.7303283527 19.8732454060
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.834645211853115
@@ 1 2 -108.755776851588536
@@ 1 3 -108.708177140278309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2573 %
Double Excitation Contribution : 5.7427 %
||T1||/||T2|| : 4.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.951879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.056206 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.084945 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.049523 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.084945 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.049523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194172
Printed all double excitations greater than 0.047928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5867 %
Double Excitation Contribution : 5.4133 %
||T1||/||T2|| : 4.1801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.664452 |
| 2 2 | 1 1 | 82 | | -0.319433 |
| 3 3 | 1 1 | 97 | | -0.319433 |
| 5 5 | 1 2 | 140 | | 0.532827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.050283 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.046753 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.048978 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.048978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194511
Printed all double excitations greater than 0.046533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1036 %
Double Excitation Contribution : 7.8964 %
||T1||/||T2|| : 3.4153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.615917 |
| 5 5 | 1 2 | 140 | | -0.723717 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.098072 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.098072 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.067335 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.067335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191941
Printed all double excitations greater than 0.056201
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5588076791 15.2059304559
2 0.6611015581 17.9894885002
3 0.6909892375 18.8027736276
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.879697813908550
@@ 1 2 -108.777403934888554
@@ 1 3 -108.747516255488122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5837 %
Double Excitation Contribution (+/-): 0.3531 % / 1.0632 %
||T1||/||T2|| : 8.3431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.950929 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.039478 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.039478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4945 %
Double Excitation Contribution (+/-): 0.2579 % / 1.2476 %
||T1||/||T2|| : 8.0883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.757094 |
| 5 5 | 1 2 | 140 | | -0.608630 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.027051 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.027051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9161 %
Double Excitation Contribution (+/-): 0.3179 % / 0.7659 %
||T1||/||T2|| : 9.5532
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 | 82 | | 0.677939 |
| 3 3 | 1 1 | 97 | | 0.677939 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.027220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020822
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5300450254 14.4232588360
2 0.6389870016 17.3877208064
3 0.6604671300 17.9722248328
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.908460467579133
@@ 2 2 -108.799518491400320
@@ 2 3 -108.778038363011618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0149 %
Double Excitation Contribution : 9.9851 %
||T1||/||T2|| : 3.0025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.919255 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.188225 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.073306 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.110827 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.076265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.189752
Printed all double excitations greater than 0.063199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5716 %
Double Excitation Contribution : 5.4284 %
||T1||/||T2|| : 4.1739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.205107 |
| 2 1 | 1 3 | 31 | | 0.943901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071231 |
| 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.047761 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.078095 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.046718 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.080271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194496
Printed all double excitations greater than 0.046598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9782 %
Double Excitation Contribution : 4.0218 %
||T1||/||T2|| : 4.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.951719 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062061 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044943 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.045872 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040109
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4401422462 11.9768797685
2 0.6228240377 16.9479041854
3 0.6523088565 17.7502269177
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.998363246818982
@@ 2 2 -108.815681455312998
@@ 2 3 -108.786196636529411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.2347 % / 1.3815 %
||T1||/||T2|| : 7.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.945797 |
| 6 5 | 2 2 | 98 | | -0.278969 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.031894 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.027672 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.056645 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027968 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025682 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.026998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5638 %
Double Excitation Contribution (+/-): 0.3211 % / 1.1151 %
||T1||/||T2|| : 8.2844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.492222 |
| 2 1 | 1 3 | 31 | | 0.844676 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.024220 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037193 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.035188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5366 %
Double Excitation Contribution (+/-): 0.2629 % / 1.2005 %
||T1||/||T2|| : 8.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.833392 |
| 2 1 | 1 3 | 31 | | -0.506754 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.026874 |
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.025899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024195
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5300450254 14.4232588360
2 0.6389870016 17.3877208064
3 0.6604671300 17.9722248328
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.908460467579118
@@ 3 2 -108.799518491400733
@@ 3 3 -108.778038363011618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0149 %
Double Excitation Contribution : 9.9851 %
||T1||/||T2|| : 3.0025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.919255 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.110827 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.188225 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.073306 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.076265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.189752
Printed all double excitations greater than 0.063199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5716 %
Double Excitation Contribution : 5.4284 %
||T1||/||T2|| : 4.1739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.205107 |
| 3 1 | 1 3 | 31 | | 0.943901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071231 |
| 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.047761 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.080271 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.078095 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.046718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194496
Printed all double excitations greater than 0.046598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9782 %
Double Excitation Contribution : 4.0218 %
||T1||/||T2|| : 4.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.951719 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044943 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062061 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.045872 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040109
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4401422462 11.9768797685
2 0.6228240377 16.9479041854
3 0.6523088565 17.7502269177
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.998363246818968
@@ 3 2 -108.815681455313282
@@ 3 3 -108.786196636529525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3838 %
Double Excitation Contribution (+/-): 0.2347 % / 1.3815 %
||T1||/||T2|| : 7.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.945797 |
| 7 5 | 2 2 | 98 | | -0.278969 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.056645 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027968 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.031894 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025682 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.027672 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.026998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5638 %
Double Excitation Contribution (+/-): 0.3211 % / 1.1151 %
||T1||/||T2|| : 8.2844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.492222 |
| 3 1 | 1 3 | 31 | | 0.844676 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.024220 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.035188 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.037193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5366 %
Double Excitation Contribution (+/-): 0.2629 % / 1.2005 %
||T1||/||T2|| : 8.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.833392 |
| 3 1 | 1 3 | 31 | | -0.506754 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.025899 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.026874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024195
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7092820428 19.3005461812
2 0.7143220651 19.4376921642
3 0.9027811957 24.5659259749
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.729223450174871
@@ 4 2 -108.724183427882721
@@ 4 3 -108.535724297281547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7259 %
Double Excitation Contribution : 4.2741 %
||T1||/||T2|| : 4.7325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.688211 |
| 3 2 | 1 1 | 25 | | 0.688211 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011327 |
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.008804 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009743 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009743 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.008804 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.012955 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.010775 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.011011 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.009839 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.011409 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009538 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.021515 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.013661 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.027245 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.014710 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.011409 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009538 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011011 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.012955 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.009839 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010775 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014636 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.016806 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.009755 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.009755 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011231 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.010627 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.014636 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.026130 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.008383 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021515 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.027245 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.013661 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.014710 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.026130 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.008383 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.031711 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.018846 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.019676 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.027487 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.010689 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.019610 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.009749 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040503 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012604 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.015893 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.009894 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008417 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039039 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.018158 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039039 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.018158 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.027487 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.010689 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.019610 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009749 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009894 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | 0.008417 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040503 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012604 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.015893 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.031711 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.018846 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.019676 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.012137 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009250 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.012567 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.008704 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.029211 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.015732 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012137 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009250 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008453 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009415 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012567 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.008704 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.029211 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.015732 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008453 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009415 |
| 3 2 5 5 | 1 1 2 2 | 100 100 | 35620 | -0.009191 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.009834 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.009834 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.021475 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.019859 |
| 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.008671 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.026259 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.016131 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011065 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.008291 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.033855 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.019242 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009889 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.016029 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.016329 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.012958 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.008291 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.026259 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016131 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.021475 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.019859 |
| 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.008671 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.016029 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.016329 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033855 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.019242 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.012958 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.009889 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.008270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0252 %
Double Excitation Contribution : 3.9748 %
||T1||/||T2|| : 4.9152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.689412 |
| 3 2 | 1 1 | 25 | | -0.689412 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.008946 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010269 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010269 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.008946 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013547 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010899 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.009988 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010306 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013547 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010899 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010306 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.022974 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.014205 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.029598 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.014708 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013547 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010306 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010899 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.009988 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013547 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010306 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010899 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015119 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015119 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015119 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015119 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.026591 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.008785 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.022974 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.029598 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014205 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.014708 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.026591 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.008785 |
| 4 1 1 1 | 2 21 3 1 | 18 21 | 13962 | 0.007980 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.008262 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.030855 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019323 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.008262 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.019666 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.027433 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.010388 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.019770 |
| 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | -0.008131 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009718 |
| 3 1 2 1 | 9 21 1 1 | 33 21 | 13977 | -0.007980 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.008262 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035865 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012646 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.015206 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009140 |
| 2 1 3 1 | 9 4 1 3 | 48 58 | 16582 | 0.007980 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | -0.008287 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035865 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.017904 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035865 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.017904 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.027433 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.010388 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.019770 |
| 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | -0.008131 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009718 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009140 |
| 3 2 2 2 | 9 13 1 1 | 33 94 | 19087 | 0.007980 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | 0.008287 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035865 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012646 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.015206 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.030855 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019323 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.008262 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.019666 |
| 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | 0.008131 |
| 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | -0.008131 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.011670 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.009075 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013365 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009127 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.031166 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.015883 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.011670 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009075 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008183 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009420 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.013365 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009127 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.031166 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.015883 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.008183 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.009420 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010631 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010631 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.014391 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.011487 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.025620 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014544 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.008867 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.009403 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027823 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014544 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | 41454 | 0.008445 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.009929 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.014391 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.013691 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.010616 |
| 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | 0.008035 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.009403 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.025620 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014544 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | 44174 | -0.008445 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.014391 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.011487 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.014391 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.013691 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027823 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014544 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.010616 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.009929 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.008867 |
| 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.008035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.195985
Printed all double excitations greater than 0.007975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8653 %
Double Excitation Contribution : 87.1347 %
||T1||/||T2|| : 0.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | -0.354828 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.401015 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.758601 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.211988 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.211988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.071736
Printed all double excitations greater than 0.186692
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7022895591 19.1102710194
2 0.7146663700 19.4470611751
3 0.9390415134 25.5526194106
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.736215933921173
@@ 4 2 -108.723839123059420
@@ 4 3 -108.499463979612017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8629 %
Double Excitation Contribution (+/-): 0.2184 % / 0.9187 %
||T1||/||T2|| : 9.3244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.698434 |
| 3 2 | 1 1 | 25 | | 0.698434 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004481 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004923 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004923 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004481 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005775 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004701 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004295 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006821 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005463 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005133 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004624 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010987 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.006959 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013900 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.007053 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004295 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006821 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005133 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005463 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005775 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004701 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007779 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007806 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007779 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.009029 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013674 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004624 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010987 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013900 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.006959 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007053 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.009029 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013674 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.010584 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.016081 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008545 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009771 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007990 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010049 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.009842 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.014062 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004518 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005458 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005291 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009995 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004722 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004947 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016454 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006695 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007770 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004798 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006299 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015871 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009006 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008913 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015871 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008913 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009842 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.014062 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004518 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005458 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005291 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.009995 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004722 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004947 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004798 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006299 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016454 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006695 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007770 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010584 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.016081 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008545 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009771 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007990 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010049 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009006 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006548 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004625 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006682 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004532 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015267 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.007799 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.006548 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004625 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005159 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006682 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004532 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015267 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.007799 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005159 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005181 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005181 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009885 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.007101 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.006307 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.009718 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004718 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.004887 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005439 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.015669 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007499 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005235 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005893 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005439 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009718 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004718 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005235 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.009885 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006307 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007101 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.015669 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007499 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005893 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.004265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7251 %
Double Excitation Contribution (+/-): 0.2316 % / 1.0433 %
||T1||/||T2|| : 8.7998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.699093 |
| 3 2 | 1 1 | 25 | | -0.699093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005905 |
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | 0.004552 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005123 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005123 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004552 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006001 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.004841 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006001 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.004841 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005093 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011662 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007215 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.014628 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.007661 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006001 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.004841 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006001 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004841 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008785 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005156 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005156 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005746 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.006373 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005746 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010229 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013870 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005093 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011662 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.014628 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007215 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007661 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.010229 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.013870 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.010531 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.016344 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008302 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009625 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007922 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010025 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.009720 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014108 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005477 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005221 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.010060 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004701 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.004973 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018683 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006790 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007920 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005156 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006424 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017354 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010250 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.008909 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017354 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008909 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009720 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.014108 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005477 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005221 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010060 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004701 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004973 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005156 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006424 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018683 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006790 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007920 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010531 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.016344 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008302 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009625 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007922 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010025 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010250 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006370 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.004682 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006493 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015415 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.008181 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.006370 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004682 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005226 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.006493 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.015415 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.008181 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005226 |
| 3 2 5 5 | 1 1 2 2 | 100 100 | (-) 35620 | -0.004986 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005197 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005197 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.012850 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008369 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.010438 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009496 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.005194 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005741 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004788 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017958 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009491 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.006845 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.004788 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009496 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.005194 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.012850 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.010438 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008369 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017958 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009491 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006845 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.004516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0125 %
Double Excitation Contribution (+/-): 0.1436 % / 96.8440 %
||T1||/||T2|| : 0.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.037203 |
| 3 2 | 1 1 | 25 | | 0.037203 |
| 4 1 | 1 3 | 17 | | 0.158385 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.452303 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.411895 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.452303 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.411895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8811
Printed all single excitations greater than 0.034713
Printed all double excitations greater than 0.196964
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4587672612 12.4836922087
2 0.5962969029 16.2260641293
3 0.6329828581 17.2243397514
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.979738231779095
@@ 5 2 -108.842208590077590
@@ 5 3 -108.805522634876596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5690 %
Double Excitation Contribution : 3.4310 %
||T1||/||T2|| : 5.3053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.669701 |
| 7 3 | 1 1 | 101 | | -0.669701 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.056068 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.056068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2274 %
Double Excitation Contribution : 4.7726 %
||T1||/||T2|| : 4.4669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.387221 |
| 5 1 | 1 3 | 57 | | 0.689736 |
| 6 2 | 1 1 | 85 | | 0.391184 |
| 7 3 | 1 1 | 101 | | 0.391184 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.055324 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.045044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195169
Printed all double excitations greater than 0.043692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2220 %
Double Excitation Contribution : 5.7780 %
||T1||/||T2|| : 4.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.438521 |
| 5 1 | 1 3 | 57 | | 0.638334 |
| 6 2 | 1 1 | 85 | | -0.388683 |
| 7 3 | 1 1 | 101 | | -0.388683 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.069523 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.051933 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.069523 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.051933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.194136
Printed all double excitations greater than 0.048075
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3628528567 9.8737284944
2 0.4062209794 11.0538351456
3 0.5861762766 15.9506678777
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.075652636360871
@@ 5 2 -109.032284513586319
@@ 5 3 -108.852329216411547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4158 %
Double Excitation Contribution (+/-): 0.1497 % / 0.4345 %
||T1||/||T2|| : 13.0449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.659494 |
| 6 2 | 2 1 | 86 | | -0.234799 |
| 7 3 | 1 1 | 101 | | 0.659494 |
| 7 3 | 2 1 | 102 | | -0.234799 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005842 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006937 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004978 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003704 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004518 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003319 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003552 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003431 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009618 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003186 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006151 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003202 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003319 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003704 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004518 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003552 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003431 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003186 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006151 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003202 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003386 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003071 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006937 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008477 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004978 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005609 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009618 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005842 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005145 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003149 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005208 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003147 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003234 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003269 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003234 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003269 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003885 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008303 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005452 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003342 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008303 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005452 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003342 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003536 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003536 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007712 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003943 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004753 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004379 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003696 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003647 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003181 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003538 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007712 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003943 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006315 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003912 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003132 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003677 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008686 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004409 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008865 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003636 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003288 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003452 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005969 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006012 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003507 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008865 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003636 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005969 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003949 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003885 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008303 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005452 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003342 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008303 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005452 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003342 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003536 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003536 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004753 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004379 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003696 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003647 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003181 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007712 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003943 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003538 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007712 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003943 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008865 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003636 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005969 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003132 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006012 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003507 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006315 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003912 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003677 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008686 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004409 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008865 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003636 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003288 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003452 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005969 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003949 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003319 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003319 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008477 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005609 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005145 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003149 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005208 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003386 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003147 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.003057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3753 %
Double Excitation Contribution (+/-): 0.1081 % / 0.5166 %
||T1||/||T2|| : 12.6123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.667758 |
| 6 2 | 2 1 | 86 | | -0.215863 |
| 7 3 | 1 1 | 101 | | -0.667758 |
| 7 3 | 2 1 | 102 | | 0.215863 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005744 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010925 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003605 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007179 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004533 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007277 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003886 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006701 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003387 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004002 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004430 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003907 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003555 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003981 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003184 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003184 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004461 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003715 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009748 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003449 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005554 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003292 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003184 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003184 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004533 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004002 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004461 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003715 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003449 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005554 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003292 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004430 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003555 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003981 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004893 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010925 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004880 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003605 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007179 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009748 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005744 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007277 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003886 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006701 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003387 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003907 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003979 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008482 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005730 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003354 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004220 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003904 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003545 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004703 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004585 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003920 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003781 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003777 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003585 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007655 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003956 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006922 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004143 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003239 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003460 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004331 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004057 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009006 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004461 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008711 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003550 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003319 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003596 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005912 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003938 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003979 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004220 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003904 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008482 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005730 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003354 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003545 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004703 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004585 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003920 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003781 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003777 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003585 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007655 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003956 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003239 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004331 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003460 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006922 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004143 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004057 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009006 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004461 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008711 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003550 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003319 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003596 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005912 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003938 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003896 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004631 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003853 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004889 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.003965 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005372 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003538 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005436 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003907 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003896 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004631 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003853 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004889 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004893 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.003965 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004880 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005372 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003538 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005436 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6313 %
Double Excitation Contribution (+/-): 0.2761 % / 1.0926 %
||T1||/||T2|| : 8.4890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.314894 |
| 5 1 | 1 3 | 57 | | 0.913542 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034848 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023398
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4002767006 10.8920830917
2 0.7008175595 19.0702158738
3 0.7307281041 19.8841231941
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.038228792375378
@@ 6 2 -108.737687933481709
@@ 6 3 -108.707777388908724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4026 %
Double Excitation Contribution : 5.5974 %
||T1||/||T2|| : 4.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.937441 |
| 6 1 | 2 3 | 34 | | -0.238282 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079183 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.054209 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.124882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194322
Printed all double excitations greater than 0.047318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7866 %
Double Excitation Contribution : 4.2134 %
||T1||/||T2|| : 4.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.968904 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041919 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.041770 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.043874 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053529 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046351 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058505 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042566 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.041650 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9398 %
Double Excitation Contribution : 7.0602 %
||T1||/||T2|| : 3.6282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.940580 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.054243 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.098701 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094661 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.054917 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056982 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.059519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192811
Printed all double excitations greater than 0.053142
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3495553326 9.5118844575
2 0.6906714541 18.7941263004
3 0.7230087100 19.6740677952
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.088950160442977
@@ 6 2 -108.747834038923102
@@ 6 3 -108.715496783015581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7860 %
Double Excitation Contribution (+/-): 0.2364 % / 0.9776 %
||T1||/||T2|| : 9.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.950200 |
| 6 1 | 2 3 | 34 | | -0.278015 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044131 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.023190 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026079 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7489 %
Double Excitation Contribution (+/-): 0.2780 % / 0.9732 %
||T1||/||T2|| : 8.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.259801 |
| 5 2 | 1 1 | 49 | | 0.933254 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.022924 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024161 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.022388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8898 %
Double Excitation Contribution (+/-): 0.2443 % / 1.8660 %
||T1||/||T2|| : 6.8109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.898690 |
| 5 2 | 1 1 | 49 | | -0.296753 |
| 6 1 | 2 3 | 34 | | 0.258724 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.046055 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.043572 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.040627 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.030753 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.031186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029053
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4002767006 10.8920830917
2 0.7008175595 19.0702158738
3 0.7307281041 19.8841231941
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.038228792375364
@@ 7 2 -108.737687933481723
@@ 7 3 -108.707777388909150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4026 %
Double Excitation Contribution : 5.5974 %
||T1||/||T2|| : 4.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.937441 |
| 7 1 | 2 3 | 34 | | -0.238282 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.124882 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.054209 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194322
Printed all double excitations greater than 0.047318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7866 %
Double Excitation Contribution : 4.2134 %
||T1||/||T2|| : 4.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.968904 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041919 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.041770 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.043874 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058505 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042566 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.041650 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043124 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046351 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9398 %
Double Excitation Contribution : 7.0602 %
||T1||/||T2|| : 3.6282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.940580 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.054917 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094661 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.098701 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.054243 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.059519 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192811
Printed all double excitations greater than 0.053142
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3495553326 9.5118844575
2 0.6906714541 18.7941263004
3 0.7230087100 19.6740677952
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.088950160442977
@@ 7 2 -108.747834038923102
@@ 7 3 -108.715496783015922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7860 %
Double Excitation Contribution (+/-): 0.2364 % / 0.9776 %
||T1||/||T2|| : 9.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.950200 |
| 7 1 | 2 3 | 34 | | -0.278015 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026079 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.023190 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024345 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7489 %
Double Excitation Contribution (+/-): 0.2780 % / 0.9732 %
||T1||/||T2|| : 8.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.259801 |
| 5 3 | 1 1 | 57 | | 0.933254 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.022924 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.022388 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8898 %
Double Excitation Contribution (+/-): 0.2443 % / 1.8660 %
||T1||/||T2|| : 6.8109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.898690 |
| 5 3 | 1 1 | 57 | | -0.296753 |
| 7 1 | 2 3 | 34 | | 0.258724 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.043572 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.046055 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.031186 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.040627 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.030753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029053
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4443869051 12.0923828126
2 0.4587672148 12.4836909451
3 0.8794965319 23.9323180402
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.994118587923921
@@ 8 2 -108.979738278217070
@@ 8 3 -108.559008961150653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5404 %
Double Excitation Contribution : 2.4596 %
||T1||/||T2|| : 6.2973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.668714 |
| 7 2 | 1 1 | 25 | | 0.668714 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010181 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008129 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006772 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008060 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008001 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009172 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007737 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010042 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012498 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010630 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009393 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010542 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006843 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017054 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009939 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010542 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009706 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010964 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007886 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009172 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007737 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010042 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017054 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009939 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010542 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009706 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012498 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010630 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009393 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010542 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006843 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010964 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007886 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006772 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008060 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008001 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010181 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008129 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007909 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.016841 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011331 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006525 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.016841 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011331 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006525 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006636 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006636 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008986 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.009360 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007923 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007759 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015667 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007880 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015667 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007880 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.008623 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008623 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006867 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006867 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.018158 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007321 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.018158 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007321 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012037 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012037 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008543 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007909 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.016841 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011331 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006525 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.016841 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011331 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006525 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006636 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006636 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015667 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007880 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008986 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.009360 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007923 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007759 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015667 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007880 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.018158 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007321 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008623 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006867 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.008623 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006867 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012037 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.018158 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007321 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012037 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008543 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009172 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007737 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009432 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010542 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007541 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008144 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008006 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011553 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.009801 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010042 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007614 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008133 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.009465 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010964 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007886 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011176 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006690 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011607 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015856 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010542 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010405 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006755 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008101 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009172 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007737 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011607 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015856 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010542 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010405 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.009801 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010042 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007614 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.009465 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010964 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009432 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010542 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007541 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007886 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011176 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006755 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011553 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008133 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008101 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008144 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008006 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.006273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5690 %
Double Excitation Contribution : 3.4310 %
||T1||/||T2|| : 5.3053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.669700 |
| 7 2 | 1 1 | 25 | | 0.669700 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.056066 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.056066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4769 %
Double Excitation Contribution : 5.5231 %
||T1||/||T2|| : 4.1359
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 | 42 | | 0.659535 |
| 7 2 | 2 1 | 26 | | 0.659382 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.053420 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.053429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.194398
Printed all double excitations greater than 0.047003
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4062208581 11.0538318440
2 0.4392934377 11.9537825139
3 0.8693532080 23.6563041564
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.032284634919193
@@ 8 2 -108.999212055335576
@@ 8 3 -108.569152285049157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3753 %
Double Excitation Contribution (+/-): 0.1081 % / 0.5166 %
||T1||/||T2|| : 12.6123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.667756 |
| 6 3 | 2 1 | 42 | | -0.215866 |
| 7 2 | 1 1 | 25 | | 0.667756 |
| 7 2 | 2 1 | 26 | | -0.215866 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004758 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003428 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004228 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003184 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003601 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005210 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003922 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006122 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006426 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005425 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003959 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003184 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004893 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006122 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006426 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004881 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005425 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003959 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003601 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005210 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003922 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004758 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003428 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004228 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003980 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008481 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005729 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003354 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004220 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003905 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003544 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004705 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004585 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003920 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003781 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007657 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003956 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003774 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003584 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006921 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004142 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003239 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004331 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003460 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004057 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009007 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004461 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003538 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003320 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003596 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008712 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003551 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005912 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003937 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003980 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004220 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003905 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008481 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005729 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003354 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003544 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007657 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003956 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004705 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004585 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003920 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003781 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003774 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003584 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008712 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003551 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003239 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004331 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003460 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005912 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006921 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004142 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004057 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009007 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004461 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003538 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003320 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003596 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003937 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003896 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004630 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003184 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003852 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004303 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005371 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003539 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005397 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004462 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.004894 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003716 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003804 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004534 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005436 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003907 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003448 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005555 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003298 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007588 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005909 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003896 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003292 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004001 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003896 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004630 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003184 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003852 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007588 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005909 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003896 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004462 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.004894 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003716 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004534 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005436 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004893 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004303 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004881 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005371 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003539 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003907 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003448 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005555 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003292 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005397 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003804 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004001 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0059 %
Double Excitation Contribution (+/-): 0.1331 % / 0.8610 %
||T1||/||T2|| : 9.9794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.673135 |
| 6 3 | 2 1 | 42 | | -0.199326 |
| 7 2 | 1 1 | 25 | | -0.673135 |
| 7 2 | 2 1 | 26 | | 0.199326 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028301 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3712 %
Double Excitation Contribution (+/-): 0.2512 % / 1.3776 %
||T1||/||T2|| : 7.7715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.216055 |
| 6 3 | 2 1 | 42 | | 0.661341 |
| 7 2 | 1 1 | 25 | | 0.216046 |
| 7 2 | 2 1 | 26 | | 0.661310 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.026167 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.026168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025525
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.4385054930247492
Iter. 1: Coupled cluster CC3 energy : -109.4577654356965866
Iter. 2: Coupled cluster CC3 energy : -109.4566406701827077
Iter. 3: Coupled cluster CC3 energy : -109.4571854639429915
Iter. 4: Coupled cluster CC3 energy : -109.4572143465978229
Iter. 5: Coupled cluster CC3 energy : -109.4572173899146037
Iter. 6: Coupled cluster CC3 energy : -109.4572194329712289
Iter. 7: Coupled cluster CC3 energy : -109.4572204989284785
Iter. 8: Coupled cluster CC3 energy : -109.4572205571979424
Iter. 9: Coupled cluster CC3 energy : -109.4572205878079956
Iter. 10: Coupled cluster CC3 energy : -109.4572205941145882
CC3 energy converged to within 0.10D-07 is -109.457220594115
Final 2-norm of the CC vector function: 2.09228913D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9801645072
Total RSTAR energy: -109.4385054930
Total CC3 energy: -109.4572205941
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.730328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5985073446 16.2862133063
2 0.6773538473 18.4317357844
3 0.7252827520 19.7359476259
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.858713249519866
@@ 1 2 -108.779866746835850
@@ 1 3 -108.731937842101232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2869 %
Double Excitation Contribution : 7.7131 %
||T1||/||T2|| : 3.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.942009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070319 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055871 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055871 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.101203 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.101203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192132
Printed all double excitations greater than 0.055545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9449 %
Double Excitation Contribution : 7.0551 %
||T1||/||T2|| : 3.6296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.650595 |
| 2 2 | 1 1 | 82 | | -0.330380 |
| 3 3 | 1 1 | 97 | | -0.330380 |
| 5 5 | 1 2 | 140 | | 0.523491 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.058115 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055550 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192816
Printed all double excitations greater than 0.053123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1229 %
Double Excitation Contribution : 11.8771 %
||T1||/||T2|| : 2.7239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.608982 |
| 5 5 | 1 2 | 140 | | -0.701668 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.127037 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.127037 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081158 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.187748
Printed all double excitations greater than 0.068926
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= 0.725283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598514 16.286402
2 0.677360 18.431892
3 0.725291 19.736180
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.731929307259321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2906 %
Double Excitation Contribution : 7.7094 %
||T1||/||T2|| : 3.4599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.942027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070288 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055857 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055857 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.101174 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.101174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192136
Printed all double excitations greater than 0.055532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9453 %
Double Excitation Contribution : 7.0547 %
||T1||/||T2|| : 3.6297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.650630 |
| 2 2 | 1 1 | 82 | | -0.330382 |
| 3 3 | 1 1 | 97 | | -0.330382 |
| 5 5 | 1 2 | 140 | | 0.523443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.058122 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055558 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192816
Printed all double excitations greater than 0.053121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1304 %
Double Excitation Contribution : 11.8696 %
||T1||/||T2|| : 2.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.608987 |
| 5 5 | 1 2 | 140 | | -0.701715 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.126985 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.126985 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081127 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.187756
Printed all double excitations greater than 0.068905
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= 0.677360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598567 16.287832
2 0.677455 18.434480
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.779765895116654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3313 %
Double Excitation Contribution : 7.6687 %
||T1||/||T2|| : 3.4699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.942265 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.069944 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055676 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055676 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.100836 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.100836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.192178
Printed all double excitations greater than 0.055385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9792 %
Double Excitation Contribution : 7.0208 %
||T1||/||T2|| : 3.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.650970 |
| 2 2 | 1 1 | 82 | | -0.330048 |
| 3 3 | 1 1 | 97 | | -0.330048 |
| 5 5 | 1 2 | 140 | | 0.523696 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.057957 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055440 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192851
Printed all double excitations greater than 0.052994
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598657 16.290291
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.858563411173122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3942 %
Double Excitation Contribution : 7.6058 %
||T1||/||T2|| : 3.4854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.942625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.069426 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055406 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055406 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.100323 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.055223 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.100323 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.055223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055157
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.690989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5543677307 15.0851133148
2 0.6573565917 17.8875827800
3 0.6834850129 18.5985732877
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.902852863373099
@@ 1 2 -108.799864002402217
@@ 1 3 -108.773735581215675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1612 %
Double Excitation Contribution (+/-): 0.4609 % / 1.3779 %
||T1||/||T2|| : 7.3064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.948596 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.046151 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.046151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.027120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0225 %
Double Excitation Contribution (+/-): 0.3299 % / 1.6476 %
||T1||/||T2|| : 7.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.754821 |
| 5 5 | 1 2 | 140 | | -0.605817 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.029792 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.029792 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030735 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198013
Printed all double excitations greater than 0.028125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6051 %
Double Excitation Contribution (+/-): 0.4180 % / 0.9769 %
||T1||/||T2|| : 8.4078
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 | 82 | | 0.680185 |
| 3 3 | 1 1 | 97 | | 0.680185 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023621
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= 0.683485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554357 15.084833
2 0.657346 17.887291
3 0.683510 18.599246
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.773710867786875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1612 %
Double Excitation Contribution (+/-): 0.4609 % / 1.3778 %
||T1||/||T2|| : 7.3065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.948608 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.046151 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.046151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.027120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0226 %
Double Excitation Contribution (+/-): 0.3299 % / 1.6476 %
||T1||/||T2|| : 7.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.754827 |
| 5 5 | 1 2 | 140 | | -0.605836 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.029790 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.029790 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030736 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198013
Printed all double excitations greater than 0.028124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6058 %
Double Excitation Contribution (+/-): 0.4178 % / 0.9764 %
||T1||/||T2|| : 8.4099
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 | 82 | | 0.680188 |
| 3 3 | 1 1 | 97 | | 0.680188 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023615
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= 0.657346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554398 15.085949
2 0.657391 17.888523
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.799829436982634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1655 %
Double Excitation Contribution (+/-): 0.4596 % / 1.3748 %
||T1||/||T2|| : 7.3152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.948658 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.046086 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.046086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0278 %
Double Excitation Contribution (+/-): 0.3288 % / 1.6434 %
||T1||/||T2|| : 7.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.754815 |
| 5 5 | 1 2 | 140 | | -0.605896 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.029737 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.029737 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030702 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198018
Printed all double excitations greater than 0.028087
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554514 15.089105
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554515 15.089109
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.902706029180521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1818 %
Double Excitation Contribution (+/-): 0.4553 % / 1.3628 %
||T1||/||T2|| : 7.3485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.948808 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.045816 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.045816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.198173
Printed all double excitations greater than 0.026968
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.660467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5237863632 14.2529519742
2 0.6346300069 17.2691609483
3 0.6508128577 17.7095187183
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.933434230869196
@@ 2 2 -108.822590587238807
@@ 2 3 -108.806407736463157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1099 %
Double Excitation Contribution : 14.8901 %
||T1||/||T2|| : 2.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.892825 |
| 6 5 | 2 2 | 98 | | -0.185246 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.241524 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088766 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141995 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.079005 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.104405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.184510
Printed all double excitations greater than 0.077175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8865 %
Double Excitation Contribution : 7.1135 %
||T1||/||T2|| : 3.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.194035 |
| 2 1 | 1 3 | 31 | | 0.936503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086186 |
| 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.054806 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091572 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.094818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192755
Printed all double excitations greater than 0.053342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7927 %
Double Excitation Contribution : 5.2073 %
||T1||/||T2|| : 4.2666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.942960 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073264 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054527 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.056329 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045639
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= 0.650813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523811 14.253636
2 0.634641 17.269462
3 0.650855 17.710657
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.806365907115847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1260 %
Double Excitation Contribution : 14.8740 %
||T1||/||T2|| : 2.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.892920 |
| 6 5 | 2 2 | 98 | | -0.185234 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.241367 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088732 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141885 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.078969 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.104340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.184528
Printed all double excitations greater than 0.077134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8927 %
Double Excitation Contribution : 7.1073 %
||T1||/||T2|| : 3.6152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.194062 |
| 2 1 | 1 3 | 31 | | 0.936533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086127 |
| 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.054780 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091524 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.094771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192762
Printed all double excitations greater than 0.053319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7969 %
Double Excitation Contribution : 5.2031 %
||T1||/||T2|| : 4.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.943002 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073224 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054494 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.056296 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.194727
Printed all double excitations greater than 0.045621
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= 0.634641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523854 14.254800
2 0.634655 17.269843
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.822565520322101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1572 %
Double Excitation Contribution : 14.8428 %
||T1||/||T2|| : 2.3953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.893094 |
| 6 5 | 2 2 | 98 | | -0.185234 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.241046 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088665 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141685 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.078879 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.104182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.184561
Printed all double excitations greater than 0.077053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9041 %
Double Excitation Contribution : 7.0959 %
||T1||/||T2|| : 3.6184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.194054 |
| 2 1 | 1 3 | 31 | | 0.936600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086010 |
| 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.054736 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091436 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.094675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192774
Printed all double excitations greater than 0.053276
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524139 14.262539
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524138 14.262523
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.933082515459887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3529 %
Double Excitation Contribution : 14.6471 %
||T1||/||T2|| : 2.4140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.894193 |
| 6 5 | 2 2 | 98 | | -0.185213 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.239043 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088228 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.140469 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.078332 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.103171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.184773
Printed all double excitations greater than 0.076543
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.652309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4385823263 11.9344321892
2 0.6182934335 16.8246201725
3 0.6445743582 17.5397605139
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.018638267794543
@@ 2 2 -108.838927160648765
@@ 2 3 -108.812646235878105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7776 %
Double Excitation Contribution (+/-): 0.3038 % / 1.9186 %
||T1||/||T2|| : 6.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.942712 |
| 6 5 | 2 2 | 98 | | -0.278939 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037532 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.034077 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.072864 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033979 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.036606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1623 %
Double Excitation Contribution (+/-): 0.4123 % / 1.4254 %
||T1||/||T2|| : 7.3086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.553834 |
| 2 1 | 1 3 | 31 | | 0.802273 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027698 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041877 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.039296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9909 %
Double Excitation Contribution (+/-): 0.3470 % / 1.6621 %
||T1||/||T2|| : 6.9838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.806768 |
| 2 1 | 1 3 | 31 | | -0.544680 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.033617 |
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.031618 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.029016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028349
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= 0.644574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438573 11.934166
2 0.618284 16.824373
3 0.644578 17.539866
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.812642357232477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.3038 % / 1.9187 %
||T1||/||T2|| : 6.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.942713 |
| 6 5 | 2 2 | 98 | | -0.278936 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037533 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.034077 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.072865 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033979 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.036606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1617 %
Double Excitation Contribution (+/-): 0.4123 % / 1.4260 %
||T1||/||T2|| : 7.3074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.553338 |
| 2 1 | 1 3 | 31 | | 0.802622 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027699 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041892 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.039314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.027117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9914 %
Double Excitation Contribution (+/-): 0.3470 % / 1.6616 %
||T1||/||T2|| : 6.9847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.807036 |
| 2 1 | 1 3 | 31 | | -0.544275 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.033615 |
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.031611 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.028996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028345
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= 0.618284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438626 11.935612
2 0.618346 16.826061
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.838874217881326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7845 %
Double Excitation Contribution (+/-): 0.3029 % / 1.9126 %
||T1||/||T2|| : 6.6435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.942758 |
| 6 5 | 2 2 | 98 | | -0.278908 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037453 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.033992 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.072696 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033929 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030504 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.036529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1677 %
Double Excitation Contribution (+/-): 0.4110 % / 1.4213 %
||T1||/||T2|| : 7.3195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.553202 |
| 2 1 | 1 3 | 31 | | 0.802758 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027642 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041807 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.039233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027073
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438870 11.942253
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438870 11.942260
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 -109.018350612626477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8209 %
Double Excitation Contribution (+/-): 0.2991 % / 1.8801 %
||T1||/||T2|| : 6.7000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.943002 |
| 6 5 | 2 2 | 98 | | -0.278712 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037082 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.033621 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.071752 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033648 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030184 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.035996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029524
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.660467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5237863632 14.2529519742
2 0.6346300069 17.2691609483
3 0.6508128577 17.7095187183
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.933434230869210
@@ 3 2 -108.822590587238579
@@ 3 3 -108.806407736463143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1099 %
Double Excitation Contribution : 14.8901 %
||T1||/||T2|| : 2.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.892825 |
| 7 5 | 2 2 | 98 | | -0.185246 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.079005 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141995 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.241524 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088766 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.104405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.184510
Printed all double excitations greater than 0.077175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8865 %
Double Excitation Contribution : 7.1135 %
||T1||/||T2|| : 3.6136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.194035 |
| 3 1 | 1 3 | 31 | | 0.936503 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086186 |
| 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.054806 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094818 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.091572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192755
Printed all double excitations greater than 0.053342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7927 %
Double Excitation Contribution : 5.2073 %
||T1||/||T2|| : 4.2666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.942960 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054527 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073264 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.056329 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.194723
Printed all double excitations greater than 0.045639
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= 0.650813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523811 14.253636
2 0.634641 17.269462
3 0.650855 17.710657
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.806365907115833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1260 %
Double Excitation Contribution : 14.8740 %
||T1||/||T2|| : 2.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.892920 |
| 7 5 | 2 2 | 98 | | -0.185234 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.078969 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141885 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.241367 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088732 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.104340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.184528
Printed all double excitations greater than 0.077134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8927 %
Double Excitation Contribution : 7.1073 %
||T1||/||T2|| : 3.6152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.194062 |
| 3 1 | 1 3 | 31 | | 0.936533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086127 |
| 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.054780 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094771 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.091524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192762
Printed all double excitations greater than 0.053319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7969 %
Double Excitation Contribution : 5.2031 %
||T1||/||T2|| : 4.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.943002 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054494 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073224 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.056296 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.194727
Printed all double excitations greater than 0.045621
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= 0.634641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523854 14.254800
2 0.634655 17.269843
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.822565520321888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1572 %
Double Excitation Contribution : 14.8428 %
||T1||/||T2|| : 2.3953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.893094 |
| 7 5 | 2 2 | 98 | | -0.185234 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.078879 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141685 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.241046 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088665 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.104182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.184561
Printed all double excitations greater than 0.077053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9041 %
Double Excitation Contribution : 7.0959 %
||T1||/||T2|| : 3.6184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.194054 |
| 3 1 | 1 3 | 31 | | 0.936600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086010 |
| 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.054736 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094675 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.091436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.192774
Printed all double excitations greater than 0.053276
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524139 14.262539
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524138 14.262523
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.933082515459887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3529 %
Double Excitation Contribution : 14.6471 %
||T1||/||T2|| : 2.4140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.894193 |
| 7 5 | 2 2 | 98 | | -0.185213 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.078332 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.140469 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.239043 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088228 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.103171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.184773
Printed all double excitations greater than 0.076543
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.652309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4385823263 11.9344321892
2 0.6182934335 16.8246201725
3 0.6445743582 17.5397605139
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.018638267794557
@@ 3 2 -108.838927160648623
@@ 3 3 -108.812646235878020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7776 %
Double Excitation Contribution (+/-): 0.3038 % / 1.9186 %
||T1||/||T2|| : 6.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.942712 |
| 7 5 | 2 2 | 98 | | -0.278939 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.072864 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033979 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037532 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.034077 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.036606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1623 %
Double Excitation Contribution (+/-): 0.4123 % / 1.4254 %
||T1||/||T2|| : 7.3086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.553834 |
| 3 1 | 1 3 | 31 | | 0.802273 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027698 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039296 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9909 %
Double Excitation Contribution (+/-): 0.3470 % / 1.6621 %
||T1||/||T2|| : 6.9838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.806768 |
| 3 1 | 1 3 | 31 | | -0.544680 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.031618 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.033617 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.029016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028349
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= 0.644574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438573 11.934166
2 0.618284 16.824373
3 0.644578 17.539866
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.812642357232406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.3038 % / 1.9187 %
||T1||/||T2|| : 6.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.942713 |
| 7 5 | 2 2 | 98 | | -0.278936 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.072865 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033979 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037533 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.034077 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.036606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1617 %
Double Excitation Contribution (+/-): 0.4123 % / 1.4260 %
||T1||/||T2|| : 7.3074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.553338 |
| 3 1 | 1 3 | 31 | | 0.802622 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027699 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039314 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.027117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9914 %
Double Excitation Contribution (+/-): 0.3470 % / 1.6616 %
||T1||/||T2|| : 6.9847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.807036 |
| 3 1 | 1 3 | 31 | | -0.544275 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.031611 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.033615 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.028996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028345
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= 0.618284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438626 11.935612
2 0.618346 16.826061
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.838874217881170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7845 %
Double Excitation Contribution (+/-): 0.3029 % / 1.9126 %
||T1||/||T2|| : 6.6435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.942758 |
| 7 5 | 2 2 | 98 | | -0.278908 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.072696 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033929 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037453 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030504 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.033992 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.036529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1677 %
Double Excitation Contribution (+/-): 0.4110 % / 1.4213 %
||T1||/||T2|| : 7.3195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.553202 |
| 3 1 | 1 3 | 31 | | 0.802758 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027642 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039233 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027073
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438870 11.942253
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438870 11.942260
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 -109.018350612626477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8209 %
Double Excitation Contribution (+/-): 0.2991 % / 1.8801 %
||T1||/||T2|| : 6.7000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.943002 |
| 7 5 | 2 2 | 98 | | -0.278712 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.071752 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033648 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037082 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030184 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.033621 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.035996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029524
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.902781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6997521266 19.0412239695
2 0.7045437694 19.1716112012
3 0.7861338709 21.3917908004
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.757468467485126
@@ 4 2 -108.752676824741201
@@ 4 3 -108.671086723255371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4018 %
Double Excitation Contribution : 5.5982 %
||T1||/||T2|| : 4.1065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.683524 |
| 3 2 | 1 1 | 25 | | 0.683524 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047326 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194321
Printed all double excitations greater than 0.047321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6827 %
Double Excitation Contribution : 5.3173 %
||T1||/||T2|| : 4.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.684655 |
| 3 2 | 1 1 | 25 | | -0.684655 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010476 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010476 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014564 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.011134 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011696 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010998 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014564 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011134 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010998 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025151 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015295 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036885 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.017846 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014564 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010998 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011134 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011696 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014564 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010998 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011134 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.016673 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016673 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016673 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.016673 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.033549 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010890 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025151 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036885 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015295 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017846 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.033549 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010890 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036554 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023478 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021329 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031736 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.011319 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021759 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.010489 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.043292 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012919 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017512 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009452 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.043292 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020589 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.043292 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020589 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031736 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011319 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021759 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010489 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009452 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043292 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012919 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017512 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036554 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023478 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021329 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.014735 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010373 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014577 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009857 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.039397 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019430 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014735 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010373 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.010008 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014577 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009857 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.039397 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019430 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.010008 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010817 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010817 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.022222 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.014259 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.030170 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016134 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009705 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011994 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.033644 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016134 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.010881 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.022222 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.017733 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011920 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011994 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.030170 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016134 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.022222 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.014259 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.022222 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.017733 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033644 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016134 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011920 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010881 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.009224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9884 %
Double Excitation Contribution : 98.0116 %
||T1||/||T2|| : 0.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | -0.133985 |
| 8 5 | 1 2 | 63 | | 0.031031 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.371901 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.831537 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.233154 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.233154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.028202
Printed all double excitations greater than 0.198002
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= 0.786134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700238 19.054457
2 0.705044 19.185223
3 0.790039 21.498065
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= 0.790039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700225 19.054103
2 0.705031 19.184857
3 0.789914 21.494648
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= 0.789914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700226 19.054114
2 0.705031 19.184869
3 0.789918 21.494758
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.667302743638544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4588 %
Double Excitation Contribution : 5.5412 %
||T1||/||T2|| : 4.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.683726 |
| 3 2 | 1 1 | 25 | | 0.683726 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011386 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009963 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009963 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014041 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011032 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012653 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010561 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.012235 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009618 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023542 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014724 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.032954 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.017195 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.012235 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009618 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012653 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014041 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010561 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011032 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015997 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.020005 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.011338 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.011338 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011849 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.011291 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015997 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.032546 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010369 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.023542 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.032954 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014724 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017195 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.032546 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010369 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.037066 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022856 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.021277 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.031564 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011571 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.021509 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010485 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047015 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012896 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018114 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010094 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046253 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020739 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046253 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020739 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031564 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011571 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021509 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010485 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010094 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047015 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012896 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018114 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.037066 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022856 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021277 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.013201 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.014986 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.010372 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013740 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009570 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.035553 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.018525 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014986 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010372 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009978 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013740 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009570 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035553 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.018525 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009978 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010045 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010045 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.029143 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.023043 |
| 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.009501 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.030071 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.017124 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011849 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.010365 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.039393 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.020875 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.010684 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.021999 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.018665 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014191 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010365 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.030071 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.017124 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.029143 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.023043 |
| 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.009501 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021999 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.018665 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.039393 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.020875 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014191 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010684 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.194380
Printed all double excitations greater than 0.009416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7429 %
Double Excitation Contribution : 5.2571 %
||T1||/||T2|| : 4.2452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.684870 |
| 3 2 | 1 1 | 25 | | -0.684870 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010468 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010468 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014533 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.011132 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011622 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010972 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014533 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011132 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010972 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025075 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015265 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036439 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.017684 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014533 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010972 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011132 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011622 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014533 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010972 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011132 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.016625 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016625 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016625 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.016625 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.033217 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010809 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025075 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036439 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015265 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017684 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.033217 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010809 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036267 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023289 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021281 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031535 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.011292 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021690 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.010470 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042985 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012908 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017445 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009441 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042985 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020515 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042985 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020515 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031535 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011292 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021690 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010470 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009441 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042985 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012908 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017445 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036267 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023289 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021281 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.014603 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010329 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014535 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009837 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038898 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019244 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014603 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010329 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009992 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014535 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009837 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038898 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019244 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.009992 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010814 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010814 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.021968 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.014195 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.030046 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016111 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009688 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011861 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.033466 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016111 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.010865 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.021968 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.017615 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011891 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011861 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.030046 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016111 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.021968 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.014195 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021968 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.017615 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033466 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016111 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011891 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010865 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.194672
Printed all double excitations greater than 0.009171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0805 %
Double Excitation Contribution : 97.9195 %
||T1||/||T2|| : 0.1458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | -0.137249 |
| 8 5 | 1 2 | 63 | | 0.031563 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.375395 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.829093 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.233376 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.233376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.028848
Printed all double excitations greater than 0.197909
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= 0.705031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700555 19.063072
2 0.705369 19.194062
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= 0.705369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700554 19.063043
2 0.705368 19.194032
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.751852859463554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4959 %
Double Excitation Contribution : 5.5041 %
||T1||/||T2|| : 4.1435
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 | 40 | | 0.683858 |
| 3 2 | 1 1 | 25 | | 0.683858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011391 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009956 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009956 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014019 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011030 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012606 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010541 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.012218 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009617 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023494 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014702 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.032725 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.017105 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.012218 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009617 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012606 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014019 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010541 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011030 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015966 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.019904 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.011290 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.011290 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011838 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.011278 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015966 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.032346 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010320 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.023494 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.032725 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014702 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017105 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.032346 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010320 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036883 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022732 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.021247 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.031435 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011552 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.021466 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010474 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046817 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012888 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018070 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010089 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046055 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020691 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046055 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020691 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031435 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011552 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021466 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010474 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010089 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046817 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012888 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018070 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036883 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022732 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021247 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.013021 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.014910 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.010350 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013712 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009552 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.035306 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.018425 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014910 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010350 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009968 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013712 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009552 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035306 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.018425 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009968 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010042 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010042 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.028958 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.022985 |
| 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.009486 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.029998 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.017120 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011837 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.010305 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.039272 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.020857 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.010674 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.021871 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.018628 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014169 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010305 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.029998 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.017120 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.028958 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.022985 |
| 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.009486 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021871 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.018628 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.039272 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.020857 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014169 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010674 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.009384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7818 %
Double Excitation Contribution : 5.2182 %
||T1||/||T2|| : 4.2619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.685009 |
| 3 2 | 1 1 | 25 | | -0.685009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010465 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010465 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014514 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.011131 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011575 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010954 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014514 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011131 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010954 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025024 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015244 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036164 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.017585 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014514 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010954 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011131 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011575 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014514 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010954 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011131 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.016591 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016591 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016591 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.016591 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.033009 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010759 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025024 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036164 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015244 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017585 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.033009 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010759 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036084 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023168 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021252 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031406 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.011273 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021647 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.010459 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042785 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012902 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017402 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009432 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042785 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020466 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042785 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020466 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031406 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011273 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021647 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010459 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009432 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042785 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012902 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017402 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036084 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023168 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021252 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.014522 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010301 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014506 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009823 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038594 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019132 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014522 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010301 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009982 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014506 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009823 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038594 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019132 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.009982 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010813 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010813 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.021774 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.014145 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.029954 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016094 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009675 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011787 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.033338 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016094 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.010852 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.021774 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.017529 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011869 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011787 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.029954 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016094 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.021774 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.014145 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021774 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.017529 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033338 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016094 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011869 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010852 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.194712
Printed all double excitations greater than 0.009137
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.700554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700569 19.063456
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.756651451955705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4959 %
Double Excitation Contribution : 5.5041 %
||T1||/||T2|| : 4.1435
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 | 40 | | 0.683858 |
| 3 2 | 1 1 | 25 | | 0.683858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011391 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009956 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009956 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014019 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011030 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012606 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010541 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.012218 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009617 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023494 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014702 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.032725 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.017105 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.012218 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009617 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012606 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014019 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010541 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011030 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015966 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.019904 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.011290 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.011290 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011838 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.011278 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015966 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.032346 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010320 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.023494 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.032725 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014702 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017105 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.032346 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010320 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036883 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022732 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.021247 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.031435 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011552 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.021466 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010474 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046817 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012888 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018070 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010089 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046055 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020691 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046055 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020691 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031435 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011552 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021466 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010474 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010089 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046817 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012888 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018070 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036883 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022732 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021247 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.013021 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.014910 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.010350 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013712 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009552 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.035306 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.018425 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014910 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010350 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009968 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013712 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009552 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035306 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.018425 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009968 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010042 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010042 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.028958 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.022985 |
| 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.009486 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.029998 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.017120 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011837 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.010305 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.039272 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.020857 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.010674 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.021871 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.018628 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014169 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010305 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.029998 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.017120 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.028958 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.022985 |
| 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.009486 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021871 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.018628 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.039272 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.020857 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014169 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010674 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.009384
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.939042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6930927683 18.8600136110
2 0.7049876848 19.1836907535
3 0.7602630239 20.6878092448
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.764127825828467
@@ 4 2 -108.752232909348621
@@ 4 3 -108.696957570182462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4514 %
Double Excitation Contribution (+/-): 0.2868 % / 1.2618 %
||T1||/||T2|| : 7.9733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697141 |
| 3 2 | 1 1 | 25 | | 0.697141 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005037 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005037 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006241 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007380 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005607 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005519 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005063 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012080 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007521 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017272 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008520 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007380 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005519 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005607 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006241 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008769 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008907 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008769 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011916 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017535 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005435 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005196 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005063 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012080 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017272 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007521 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008520 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011916 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017535 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005196 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005435 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012569 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019190 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010753 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011856 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008769 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010933 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011803 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016312 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005088 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005959 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006016 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011051 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005366 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020167 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006864 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008935 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005028 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006634 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019497 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010358 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010263 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019497 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010263 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011803 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016312 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005088 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005959 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006016 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011051 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005366 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005028 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006634 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020167 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006864 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008935 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012569 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019190 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010753 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011856 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008769 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010933 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010358 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008398 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005228 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007324 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019096 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009458 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008398 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005228 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005605 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007324 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.019096 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009458 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005605 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005293 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005293 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016931 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008471 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008949 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010050 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005447 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.007154 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019737 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008652 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006751 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006822 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.007154 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010050 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006751 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016931 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008949 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008471 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019737 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008652 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006822 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.004978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2647 %
Double Excitation Contribution (+/-): 0.3083 % / 1.4270 %
||T1||/||T2|| : 7.5251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697544 |
| 3 2 | 1 1 | 25 | | -0.697544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005980 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006447 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006447 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005645 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012853 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007826 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.018292 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009147 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006447 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006447 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010976 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.006111 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.006111 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006246 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.007069 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006246 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.013527 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017990 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005538 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005645 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012853 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.018292 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007826 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009147 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.013527 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.017990 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005538 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012623 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019473 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010577 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011799 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008733 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010924 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011743 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016391 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005962 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005966 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011127 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005383 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022239 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006980 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009134 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005331 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006757 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.021167 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011761 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010296 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.021167 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010296 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011743 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016391 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005962 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005966 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011127 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005383 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005331 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006757 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022239 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006980 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009134 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012623 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019473 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010577 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011799 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008733 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010924 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011761 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.008329 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.005437 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007245 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019609 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009933 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008329 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005437 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005689 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007245 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.019609 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009933 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005689 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005358 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005358 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.019875 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.010000 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.013274 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009934 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006310 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006446 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021993 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.010626 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007788 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006446 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009934 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.019875 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.013274 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.010000 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.021993 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.010626 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007788 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.005269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0457 %
Double Excitation Contribution (+/-): 0.8197 % / 99.1346 %
||T1||/||T2|| : 0.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.014623 |
| 3 2 | 1 1 | 25 | | -0.014623 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.364514 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.830775 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.247488 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.247488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.004278
Printed all double excitations greater than 0.199954
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= 0.760263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693820 18.879793
2 0.705748 19.204368
3 0.766565 20.859303
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= 0.766565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693808 18.879473
2 0.705736 19.204049
3 0.766356 20.853620
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= 0.766356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693808 18.879484
2 0.705736 19.204059
3 0.766363 20.853808
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.690857214809952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4807 %
Double Excitation Contribution (+/-): 0.2821 % / 1.2372 %
||T1||/||T2|| : 8.0510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697236 |
| 3 2 | 1 1 | 25 | | 0.697236 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005033 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005033 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006221 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007354 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005603 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005492 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005041 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012019 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007494 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016978 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008416 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007354 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005492 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005603 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006221 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008711 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008846 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008711 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011704 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017250 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005350 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005113 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005041 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012019 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016978 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007494 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008416 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011704 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017250 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005113 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005350 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012408 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018955 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010598 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011714 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008737 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010897 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011656 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016155 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005054 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005936 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005976 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010997 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004938 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005352 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019923 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006859 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008883 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005013 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006625 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019253 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010301 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010205 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019253 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010205 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011656 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016155 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005054 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005936 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005976 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010997 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004938 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005352 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005013 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006625 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019923 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006859 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008883 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012408 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018955 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010598 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011714 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008737 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010897 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010301 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008264 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005196 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007286 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018764 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009337 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008264 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005196 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005585 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007286 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018764 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009337 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005585 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005292 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005292 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016496 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008386 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008807 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010062 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005424 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.007008 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019522 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008613 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006616 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006780 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.007008 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010062 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006616 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016496 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008807 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008386 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019522 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008613 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006780 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.004930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2978 %
Double Excitation Contribution (+/-): 0.3031 % / 1.3991 %
||T1||/||T2|| : 7.5993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697658 |
| 3 2 | 1 1 | 25 | | -0.697658 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005986 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005252 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005252 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006427 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006427 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005614 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012790 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007798 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017954 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009028 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006427 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006427 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010816 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.006044 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.006044 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006222 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.007035 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006222 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.013284 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017679 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005450 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005614 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012790 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017954 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007798 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009028 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.013284 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.017679 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005450 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012454 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019232 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010415 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011650 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008698 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010885 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011591 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016230 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005940 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005924 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011072 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005370 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.021991 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006973 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009079 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005318 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006748 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020922 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011693 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010236 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020922 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010236 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011591 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016230 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005940 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005924 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011072 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005370 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005318 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006748 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.021991 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006973 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009079 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012454 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019232 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010415 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011650 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008698 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010885 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011693 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.008191 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.005394 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007203 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019224 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009790 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008191 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005394 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005669 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007203 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.019224 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009790 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005669 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005351 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005351 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.019451 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.009907 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.013127 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009957 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006287 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006325 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021781 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.010591 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007746 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006325 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009957 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.019451 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.013127 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.009907 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.021781 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.010591 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007746 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.005219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0294 %
Double Excitation Contribution (+/-): 0.8173 % / 99.1533 %
||T1||/||T2|| : 0.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.011498 |
| 2 3 | 2 1 | 41 | | -0.003501 |
| 3 2 | 1 1 | 25 | | -0.011498 |
| 3 2 | 2 1 | 26 | | 0.003501 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.370389 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.827909 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.247839 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.247839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.003429
Printed all double excitations greater than 0.199971
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= 0.705736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694021 18.885279
2 0.705958 19.210107
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= 0.705958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694021 18.885268
2 0.705958 19.210096
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.751262541041129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4878 %
Double Excitation Contribution (+/-): 0.2809 % / 1.2313 %
||T1||/||T2|| : 8.0703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697257 |
| 3 2 | 1 1 | 25 | | 0.697257 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005031 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005031 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006215 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007347 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005603 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005485 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005034 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012000 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007486 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016888 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008382 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007347 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005485 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005603 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006215 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008696 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008827 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008696 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011650 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017189 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005335 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005089 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005034 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012000 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016888 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007486 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008382 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011650 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017189 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005089 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005335 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012362 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018885 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010552 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011672 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008728 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010886 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011612 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016108 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005045 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005929 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005964 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010981 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004938 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005347 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019853 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006857 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008868 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005007 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006623 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019185 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010284 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010189 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019185 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010189 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011612 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016108 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005045 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005929 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005964 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010981 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004938 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005347 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005007 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006623 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019853 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006857 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008868 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012362 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018885 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010552 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011672 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008728 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010886 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010284 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008247 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005192 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007275 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018674 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009303 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008247 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005192 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005579 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007275 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018674 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009303 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005579 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005290 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005290 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016445 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008370 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008790 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010057 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005421 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.006990 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019487 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008606 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006596 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006775 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006990 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010057 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006596 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016445 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008790 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008370 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019487 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008606 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006775 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.004919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3060 %
Double Excitation Contribution (+/-): 0.3017 % / 1.3924 %
||T1||/||T2|| : 7.6178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697685 |
| 3 2 | 1 1 | 25 | | -0.697685 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005990 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005251 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005251 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006422 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006422 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005606 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012769 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007789 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017861 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.008996 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006422 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006422 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010771 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.006024 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.006024 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006218 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.007024 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006218 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.013226 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017613 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005435 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005606 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012769 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017861 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007789 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008996 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.013226 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.017613 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005435 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012405 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019161 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010366 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011605 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008688 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010874 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011545 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016181 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005933 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005912 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011055 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005365 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.021914 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006971 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009062 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005314 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006746 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020850 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011676 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010219 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020850 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010219 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011545 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016181 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005933 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005912 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011055 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005365 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005314 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006746 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.021914 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006971 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009062 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012405 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019161 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010366 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011605 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008688 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010874 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011676 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.008170 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.005388 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007186 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019127 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009756 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008170 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005388 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005661 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007186 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.019127 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009756 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005661 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005349 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005349 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.019394 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.009884 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.013104 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009947 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006283 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006302 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021743 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.010583 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007739 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006302 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009947 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.019394 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.013104 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.009884 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.021743 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.010583 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007739 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.005206
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.694021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694067 18.886521
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.763153693703245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4904 %
Double Excitation Contribution (+/-): 0.2805 % / 1.2290 %
||T1||/||T2|| : 8.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697266 |
| 3 2 | 1 1 | 25 | | 0.697266 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005029 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005029 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006213 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007345 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005602 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005485 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005033 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012001 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007486 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016864 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008372 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007345 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005485 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005602 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006213 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008695 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008827 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008695 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011627 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017158 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005323 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005082 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005033 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012001 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016864 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007486 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008372 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011627 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017158 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005082 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005323 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012354 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018872 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010545 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011667 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008725 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010883 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011606 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016102 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005044 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005928 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005961 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010978 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004938 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005346 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019845 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006856 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008866 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005007 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006622 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019175 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010281 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010185 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019175 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010185 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011606 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016102 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005044 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005928 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005961 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010978 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004938 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005346 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005007 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006622 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019845 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006856 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008866 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012354 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018872 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010545 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011667 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008725 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010883 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010281 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008230 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005188 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007276 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018644 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009290 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008230 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005188 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005579 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007276 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018644 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009290 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005579 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005289 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005289 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016358 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008360 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008762 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010068 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005416 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.006974 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019452 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008600 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006580 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006767 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006974 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010068 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006580 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016358 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008762 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008360 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019452 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008600 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006767 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.004915
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.632983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4535219576 12.3409602351
2 0.5877917420 15.9946269258
3 0.6232460277 16.9593871181
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.003698636544897
@@ 5 2 -108.869428852157256
@@ 5 3 -108.833974566377321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9465 %
Double Excitation Contribution : 4.0535 %
||T1||/||T2|| : 4.8652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.668772 |
| 7 3 | 1 1 | 101 | | -0.668772 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068865 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.040267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2908 %
Double Excitation Contribution : 5.7092 %
||T1||/||T2|| : 4.0639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.383612 |
| 5 1 | 1 3 | 57 | | 0.617450 |
| 6 2 | 1 1 | 85 | | 0.443684 |
| 7 3 | 1 1 | 101 | | 0.443684 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058420 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.048044 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.048044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194207
Printed all double excitations greater than 0.047788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5301 %
Double Excitation Contribution : 7.4699 %
||T1||/||T2|| : 3.5195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.331127 |
| 5 1 | 1 3 | 57 | | 0.708715 |
| 6 2 | 1 1 | 85 | | -0.371155 |
| 7 3 | 1 1 | 101 | | -0.371155 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056998 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.087954 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.056449 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.087954 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.056449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.192385
Printed all double excitations greater than 0.054662
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= 0.623246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453562 12.342042
2 0.587831 15.995698
3 0.623283 16.960390
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.833937718364169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9465 %
Double Excitation Contribution : 4.0535 %
||T1||/||T2|| : 4.8652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.668772 |
| 7 3 | 1 1 | 101 | | -0.668772 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068865 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.040267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2935 %
Double Excitation Contribution : 5.7065 %
||T1||/||T2|| : 4.0649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.383455 |
| 5 1 | 1 3 | 57 | | 0.617945 |
| 6 2 | 1 1 | 85 | | 0.443423 |
| 7 3 | 1 1 | 101 | | 0.443423 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058427 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.048006 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.048006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194210
Printed all double excitations greater than 0.047777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5375 %
Double Excitation Contribution : 7.4625 %
||T1||/||T2|| : 3.5214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.331483 |
| 5 1 | 1 3 | 57 | | 0.708316 |
| 6 2 | 1 1 | 85 | | -0.371426 |
| 7 3 | 1 1 | 101 | | -0.371426 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056910 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.087877 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.056421 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.087877 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.056421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.192393
Printed all double excitations greater than 0.054635
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= 0.587831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453716 12.346230
2 0.587967 15.999409
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= 0.587967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453715 12.346215
2 0.587967 15.999398
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.869253533972440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9564 %
Double Excitation Contribution : 4.0436 %
||T1||/||T2|| : 4.8714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.668801 |
| 7 3 | 1 1 | 101 | | -0.668801 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068637 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.040217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3030 %
Double Excitation Contribution : 5.6970 %
||T1||/||T2|| : 4.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.383473 |
| 5 1 | 1 3 | 57 | | 0.619709 |
| 6 2 | 1 1 | 85 | | 0.442245 |
| 7 3 | 1 1 | 101 | | 0.442245 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058443 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047768 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047737
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454259 12.361025
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454257 12.360971
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.002963244461839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9849 %
Double Excitation Contribution : 4.0151 %
||T1||/||T2|| : 4.8894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.668873 |
| 7 3 | 1 1 | 101 | | -0.668873 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067983 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040075
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.586176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3628216156 9.8728783812
2 0.4046317023 11.0105887140
3 0.5814531497 15.8221450574
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.094398978536972
@@ 5 2 -109.052588891845460
@@ 5 3 -108.875767444383570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3348 %
Double Excitation Contribution (+/-): 0.1644 % / 0.5007 %
||T1||/||T2|| : 12.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.661070 |
| 6 2 | 2 1 | 86 | | -0.230832 |
| 7 3 | 1 1 | 101 | | 0.661070 |
| 7 3 | 2 1 | 102 | | -0.230832 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006563 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008580 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005751 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004153 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004888 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003538 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004499 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003854 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011350 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003674 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006978 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003405 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003538 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004153 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004888 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004499 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003854 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003674 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006978 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003405 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003573 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003285 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008580 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008789 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005751 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005502 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011350 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006563 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005506 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005438 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003305 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003367 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003367 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003988 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008962 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005648 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003454 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008962 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005648 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003454 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003755 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003755 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008507 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004007 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005319 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004823 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003896 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003768 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003385 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003539 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004145 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008507 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004007 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007284 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004419 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003297 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004254 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009536 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004797 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009526 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003867 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003633 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003754 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006148 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006379 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003593 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009526 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003867 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006148 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004180 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003988 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008962 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005648 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003454 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008962 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005648 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003454 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003755 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003755 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005319 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004823 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003896 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003768 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003385 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008507 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004007 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003539 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004145 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008507 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004007 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009526 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003867 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006148 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003297 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006379 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003593 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007284 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004419 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004254 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009536 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004797 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009526 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003867 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003633 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003754 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006148 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004180 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003538 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003538 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008789 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005502 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005506 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005438 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003573 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003305 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2970 %
Double Excitation Contribution (+/-): 0.1253 % / 0.5777 %
||T1||/||T2|| : 11.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.668991 |
| 6 2 | 2 1 | 86 | | -0.211880 |
| 7 3 | 1 1 | 101 | | -0.668991 |
| 7 3 | 2 1 | 102 | | 0.211880 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006480 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011264 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007022 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005068 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007705 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003911 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006884 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003413 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004368 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004621 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004038 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003752 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004194 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003379 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005559 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004113 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011523 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003988 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006284 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003452 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003379 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005068 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004368 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005559 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004113 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003988 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006284 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003452 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004621 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003752 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004194 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006364 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011264 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005689 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007022 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011523 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006480 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007705 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003911 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006884 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003413 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004038 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004068 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009103 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005905 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003470 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004506 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004002 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003724 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005078 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004977 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004116 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003893 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004369 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004121 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008416 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004016 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007869 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004618 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003404 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003621 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004571 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004628 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009868 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004843 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009376 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003776 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003677 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003908 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006089 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004183 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004068 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004506 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004002 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009103 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005905 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003470 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003724 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005078 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004977 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004116 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003893 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004369 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004121 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008416 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004016 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003404 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004571 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003621 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007869 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004618 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004628 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009868 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004843 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009376 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003776 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003677 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003908 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006089 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004183 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004207 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004988 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003979 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005438 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004523 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005481 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003860 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005868 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004033 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004207 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004988 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003979 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005438 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006364 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004523 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005689 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005481 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003860 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005868 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2119 %
Double Excitation Contribution (+/-): 0.3600 % / 1.4280 %
||T1||/||T2|| : 7.4112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.311597 |
| 5 1 | 1 3 | 57 | | 0.912411 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029096 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.040638 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.040638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026744
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= 0.581453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362828 9.873066
2 0.404642 11.010875
3 0.581448 15.821992
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.875773076685050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3348 %
Double Excitation Contribution (+/-): 0.1644 % / 0.5007 %
||T1||/||T2|| : 12.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.661069 |
| 6 2 | 2 1 | 86 | | -0.230833 |
| 7 3 | 1 1 | 101 | | 0.661069 |
| 7 3 | 2 1 | 102 | | -0.230833 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006563 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008580 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005751 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004153 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004889 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003538 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004499 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003854 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011350 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003674 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006978 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003405 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003538 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004153 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004889 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004499 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003854 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003674 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006978 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003405 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003573 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003285 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008580 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008789 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005751 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005502 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011350 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006563 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005506 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005438 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003305 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003367 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003367 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003988 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008962 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005648 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003454 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008962 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005648 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003454 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003755 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003755 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008507 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004007 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005319 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004823 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003896 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003768 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003385 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003539 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004144 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008507 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004007 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007284 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004419 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003297 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004254 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009536 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004797 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009526 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003867 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003633 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003754 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006148 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006379 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003593 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009526 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003867 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006148 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004180 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003988 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008962 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005648 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003454 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008962 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005648 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003454 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003755 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003755 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005319 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004823 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003896 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003768 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003385 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008507 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004007 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003539 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004144 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008507 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004007 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009526 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003867 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006148 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003297 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006379 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003593 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007284 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004419 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004254 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009536 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004797 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009526 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003867 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003633 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003754 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006148 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004180 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003538 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003538 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008789 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005502 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005506 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005438 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003573 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003305 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2970 %
Double Excitation Contribution (+/-): 0.1253 % / 0.5777 %
||T1||/||T2|| : 11.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.668991 |
| 6 2 | 2 1 | 86 | | -0.211880 |
| 7 3 | 1 1 | 101 | | -0.668991 |
| 7 3 | 2 1 | 102 | | 0.211880 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006480 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011264 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007022 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005068 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007705 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003911 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006884 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003413 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004368 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004621 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004038 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003752 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004194 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003379 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005559 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004113 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011523 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003988 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006284 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003452 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003379 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005068 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004368 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005559 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004113 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003988 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006284 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003452 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004621 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003752 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004194 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006364 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011264 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005689 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007022 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011523 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006480 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007705 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003911 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006884 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003413 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004038 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004068 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009103 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005905 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003470 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004506 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004002 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003724 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005078 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004977 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004116 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003893 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004369 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004121 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008416 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004016 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007869 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004618 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003404 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003621 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004571 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004628 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009868 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004843 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009376 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003776 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003677 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003908 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006089 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004183 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004068 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004506 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004002 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009103 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005905 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003470 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003724 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005078 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004977 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004116 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003893 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004369 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004121 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008416 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004016 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003404 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004571 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003621 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007869 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004618 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004628 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009868 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004843 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009376 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003776 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003677 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003908 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006089 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004183 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004207 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004988 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003979 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005438 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004523 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005481 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003860 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005868 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004033 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004207 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004988 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003979 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005438 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006364 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004523 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005689 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005481 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003860 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005868 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2119 %
Double Excitation Contribution (+/-): 0.3600 % / 1.4280 %
||T1||/||T2|| : 7.4112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.311597 |
| 5 1 | 1 3 | 57 | | 0.912411 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029096 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.040638 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.040638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026744
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= 0.404642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363170 9.882349
2 0.405107 11.023533
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= 0.405107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363169 9.882333
2 0.405106 11.023508
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.052114116827894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3383 %
Double Excitation Contribution (+/-): 0.1637 % / 0.4979 %
||T1||/||T2|| : 12.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.660994 |
| 6 2 | 2 1 | 86 | | -0.231007 |
| 7 3 | 1 1 | 101 | | 0.660994 |
| 7 3 | 2 1 | 102 | | -0.231007 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006539 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008505 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005726 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004132 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004869 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003531 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004448 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003835 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011269 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003643 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006934 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003394 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003531 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004132 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004869 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004448 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003835 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003643 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006934 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003394 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003565 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003277 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008505 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008774 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005726 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005509 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011269 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006539 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005479 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005424 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003299 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003363 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003363 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003986 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008939 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005644 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003452 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008939 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005644 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003452 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003750 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003750 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008471 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004006 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005297 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004805 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003886 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003765 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003379 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003520 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004114 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008471 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004006 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007234 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004395 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003292 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004227 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009501 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004783 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009502 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003861 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003620 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003745 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006143 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006364 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003591 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009502 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003861 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006143 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004172 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003986 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008939 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005644 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003452 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008939 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005644 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003452 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003750 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003750 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005297 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004805 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003886 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003765 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003379 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008471 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004006 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003520 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004114 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008471 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004006 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009502 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003861 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006143 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003292 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006364 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003591 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007234 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004395 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004227 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009501 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004783 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009502 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003861 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003620 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003745 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006143 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004172 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003531 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003531 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008774 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005509 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005479 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005424 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003565 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003299 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3005 %
Double Excitation Contribution (+/-): 0.1245 % / 0.5750 %
||T1||/||T2|| : 11.9143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.668957 |
| 6 2 | 2 1 | 86 | | -0.211995 |
| 7 3 | 1 1 | 101 | | -0.668957 |
| 7 3 | 2 1 | 102 | | 0.211995 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006455 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011259 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007038 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005047 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007671 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003913 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006874 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003414 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004343 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004610 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004033 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003743 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004186 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003371 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003346 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005504 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004096 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011436 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003955 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006242 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003444 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003371 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003346 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005047 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004343 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005504 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004096 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003955 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006242 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003444 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004610 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003743 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004186 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006291 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011259 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005660 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007038 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011436 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006455 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007671 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003913 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006874 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003414 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004033 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004068 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009079 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005901 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003467 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004496 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004000 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003717 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005060 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004960 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004106 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003891 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004346 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004093 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008378 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004014 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007822 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004597 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003400 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003617 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004561 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004600 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009834 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004829 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009348 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003767 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003664 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003899 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006083 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004173 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004068 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004496 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004000 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009079 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005901 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003467 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003717 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005060 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004960 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004106 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003891 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004346 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004093 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008378 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004014 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003400 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004561 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003617 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007822 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004597 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004600 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009834 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004829 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009348 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003767 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003664 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003899 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006083 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004173 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004195 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004975 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003976 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005413 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004497 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005478 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003847 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005851 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004030 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004195 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004975 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003976 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005413 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006291 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004497 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005660 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005478 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003847 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005851 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003346
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363247 9.884448
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.093973810718197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3391 %
Double Excitation Contribution (+/-): 0.1635 % / 0.4974 %
||T1||/||T2|| : 12.2597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.660994 |
| 6 2 | 2 1 | 86 | | -0.231005 |
| 7 3 | 1 1 | 101 | | 0.660994 |
| 7 3 | 2 1 | 102 | | -0.231005 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006533 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008489 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005720 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004130 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004863 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003529 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004439 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003832 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011253 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003638 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006925 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003393 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003529 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004130 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004863 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004439 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003832 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003638 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006925 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003393 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003561 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003274 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008489 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008770 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005720 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005511 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011253 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006533 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005468 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005421 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003296 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003359 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003359 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003986 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008934 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005643 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003451 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008934 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005643 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003451 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003748 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003748 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008465 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004006 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005293 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004802 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003884 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003765 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003377 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003517 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004110 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008465 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004006 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007228 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004393 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003290 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004221 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009496 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004781 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009497 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003859 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003617 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003743 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006142 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006358 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003589 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009497 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003859 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006142 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004170 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003986 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008934 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005643 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003451 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008934 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005643 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003451 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003748 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003748 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005293 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004802 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003884 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003765 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003377 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008465 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004006 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003517 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004110 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008465 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004006 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009497 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003859 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006142 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003290 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006358 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003589 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007228 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004393 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004221 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009496 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004781 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009497 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003859 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003617 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003743 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006142 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004170 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003529 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003529 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008770 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005511 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005468 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005421 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003561 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003296 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.003252
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.730728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3975082626 10.8167500600
2 0.6907504668 18.7962763466
3 0.7274386449 19.7946124547
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.059712331521879
@@ 6 2 -108.766470127267041
@@ 6 3 -108.729781949247368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7281 %
Double Excitation Contribution : 7.2719 %
||T1||/||T2|| : 3.5709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.929481 |
| 6 1 | 2 3 | 34 | | -0.234570 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094765 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062099 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.147397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5106 %
Double Excitation Contribution : 5.4894 %
||T1||/||T2|| : 4.1493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.962809 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.048737 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054815 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063971 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057331 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066908 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049403 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0435 %
Double Excitation Contribution : 9.9565 %
||T1||/||T2|| : 3.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.926109 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.124723 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.117868 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.064524 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.064584 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.070984 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.079082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.189783
Printed all double excitations greater than 0.063108
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= 0.727439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397514 10.816901
2 0.690761 18.796567
3 0.727441 19.794667
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.729779955457545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7297 %
Double Excitation Contribution : 7.2703 %
||T1||/||T2|| : 3.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.929490 |
| 6 1 | 2 3 | 34 | | -0.234569 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094746 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062095 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.147380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192592
Printed all double excitations greater than 0.053927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5106 %
Double Excitation Contribution : 5.4894 %
||T1||/||T2|| : 4.1493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.962808 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.048737 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054815 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063971 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057331 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066908 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049403 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0438 %
Double Excitation Contribution : 9.9562 %
||T1||/||T2|| : 3.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.926110 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.124722 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.117865 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.064523 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.064586 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.070983 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.079082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.189783
Printed all double excitations greater than 0.063107
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= 0.690761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397564 10.818259
2 0.690917 18.800811
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= 0.690917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397564 10.818255
2 0.690917 18.800798
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.766303973012924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7510 %
Double Excitation Contribution : 7.2490 %
||T1||/||T2|| : 3.5770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.929604 |
| 6 1 | 2 3 | 34 | | -0.234572 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094537 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062022 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.147103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192615
Printed all double excitations greater than 0.053848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5298 %
Double Excitation Contribution : 5.4702 %
||T1||/||T2|| : 4.1570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.962903 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051455 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.048654 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054626 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063801 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057153 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066770 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049258 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046777
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397964 10.829154
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397964 10.829145
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.059256841374093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9024 %
Double Excitation Contribution : 7.0976 %
||T1||/||T2|| : 3.6179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.930408 |
| 6 1 | 2 3 | 34 | | -0.234602 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.093131 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.061462 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.145133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192772
Printed all double excitations greater than 0.053283
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.723009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3471439409 9.4462671519
2 0.6819356700 18.5564135235
3 0.7190927727 19.5675097196
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.110076653217490
@@ 6 2 -108.775284924088993
@@ 6 3 -108.738127821448046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4654 %
Double Excitation Contribution (+/-): 0.2955 % / 1.2391 %
||T1||/||T2|| : 8.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.949002 |
| 6 1 | 2 3 | 34 | | -0.276361 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052796 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026820 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029521 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3485 %
Double Excitation Contribution (+/-): 0.3712 % / 1.2803 %
||T1||/||T2|| : 7.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.206847 |
| 5 2 | 1 1 | 49 | | 0.947787 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029112 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030360 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028122 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.025936 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0020 %
Double Excitation Contribution (+/-): 0.3049 % / 2.6931 %
||T1||/||T2|| : 5.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.906039 |
| 5 2 | 1 1 | 49 | | -0.240697 |
| 6 1 | 2 3 | 34 | | 0.272874 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.058437 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.054986 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.053437 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.037861 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.042254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034629
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= 0.719093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347143 9.446240
2 0.681941 18.556550
3 0.719084 19.567269
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.738136672244352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4654 %
Double Excitation Contribution (+/-): 0.2955 % / 1.2391 %
||T1||/||T2|| : 8.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.949003 |
| 6 1 | 2 3 | 34 | | -0.276358 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052796 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026820 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029521 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3485 %
Double Excitation Contribution (+/-): 0.3712 % / 1.2803 %
||T1||/||T2|| : 7.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.206922 |
| 5 2 | 1 1 | 49 | | 0.947766 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029111 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030359 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028122 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.025936 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0020 %
Double Excitation Contribution (+/-): 0.3049 % / 2.6931 %
||T1||/||T2|| : 5.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.906023 |
| 5 2 | 1 1 | 49 | | -0.240769 |
| 6 1 | 2 3 | 34 | | 0.272868 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.058437 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.054985 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.053437 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.037861 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.042253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034629
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= 0.681941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347206 9.447968
2 0.682087 18.560536
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= 0.682087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347206 9.447969
2 0.682087 18.560531
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.775133599507228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.2947 % / 1.2358 %
||T1||/||T2|| : 8.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.949031 |
| 6 1 | 2 3 | 34 | | -0.276341 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052692 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026787 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029470 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3550 %
Double Excitation Contribution (+/-): 0.3697 % / 1.2753 %
||T1||/||T2|| : 7.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.207032 |
| 5 2 | 1 1 | 49 | | 0.947765 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029001 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030265 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028032 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.025865 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025652
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347706 9.461571
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347706 9.461572
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.109514214967632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5004 %
Double Excitation Contribution (+/-): 0.2894 % / 1.2102 %
||T1||/||T2|| : 8.1046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.949241 |
| 6 1 | 2 3 | 34 | | -0.276200 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051888 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026510 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029115 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024492
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.730728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3975082626 10.8167500600
2 0.6907504668 18.7962763466
3 0.7274386449 19.7946124547
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.059712331521879
@@ 7 2 -108.766470127267013
@@ 7 3 -108.729781949247155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7281 %
Double Excitation Contribution : 7.2719 %
||T1||/||T2|| : 3.5709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.929481 |
| 7 1 | 2 3 | 34 | | -0.234570 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.147397 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062099 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5106 %
Double Excitation Contribution : 5.4894 %
||T1||/||T2|| : 4.1493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.962809 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.048737 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054815 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066908 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049403 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051567 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057331 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0435 %
Double Excitation Contribution : 9.9565 %
||T1||/||T2|| : 3.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.926109 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.064524 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.117868 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.124723 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.079082 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.064584 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.070984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.189783
Printed all double excitations greater than 0.063108
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= 0.727439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397514 10.816901
2 0.690761 18.796567
3 0.727441 19.794667
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.729779955457317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7297 %
Double Excitation Contribution : 7.2703 %
||T1||/||T2|| : 3.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.929490 |
| 7 1 | 2 3 | 34 | | -0.234569 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.147380 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062095 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192592
Printed all double excitations greater than 0.053927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5106 %
Double Excitation Contribution : 5.4894 %
||T1||/||T2|| : 4.1493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.962808 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.048737 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054815 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066908 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049403 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051567 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057331 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0438 %
Double Excitation Contribution : 9.9562 %
||T1||/||T2|| : 3.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.926110 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.064523 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.117865 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.124722 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.079082 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.064586 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.070983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.189783
Printed all double excitations greater than 0.063107
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= 0.690761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397564 10.818259
2 0.690917 18.800811
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= 0.690917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397564 10.818255
2 0.690917 18.800798
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.766303973012924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7510 %
Double Excitation Contribution : 7.2490 %
||T1||/||T2|| : 3.5770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.929604 |
| 7 1 | 2 3 | 34 | | -0.234572 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.147103 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062022 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192615
Printed all double excitations greater than 0.053848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5298 %
Double Excitation Contribution : 5.4702 %
||T1||/||T2|| : 4.1570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.962903 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051455 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.048654 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054626 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066770 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049258 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051430 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057153 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046777
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397964 10.829154
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397964 10.829145
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.059256841374093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9024 %
Double Excitation Contribution : 7.0976 %
||T1||/||T2|| : 3.6179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.930408 |
| 7 1 | 2 3 | 34 | | -0.234602 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.145133 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.061462 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.093131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192772
Printed all double excitations greater than 0.053283
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.723009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3471439409 9.4462671519
2 0.6819356700 18.5564135235
3 0.7190927727 19.5675097196
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.110076653217490
@@ 7 2 -108.775284924088979
@@ 7 3 -108.738127821447861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4654 %
Double Excitation Contribution (+/-): 0.2955 % / 1.2391 %
||T1||/||T2|| : 8.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.949002 |
| 7 1 | 2 3 | 34 | | -0.276361 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029521 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026820 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029155 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3485 %
Double Excitation Contribution (+/-): 0.3712 % / 1.2803 %
||T1||/||T2|| : 7.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.206847 |
| 5 3 | 1 1 | 57 | | 0.947787 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029112 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.025936 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026179 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028122 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0020 %
Double Excitation Contribution (+/-): 0.3049 % / 2.6931 %
||T1||/||T2|| : 5.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.906039 |
| 5 3 | 1 1 | 57 | | -0.240697 |
| 7 1 | 2 3 | 34 | | 0.272874 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.054986 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.058437 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.042254 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.053437 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.037861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034629
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= 0.719093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347143 9.446240
2 0.681941 18.556550
3 0.719084 19.567269
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.738136672244167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4654 %
Double Excitation Contribution (+/-): 0.2955 % / 1.2391 %
||T1||/||T2|| : 8.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.949003 |
| 7 1 | 2 3 | 34 | | -0.276358 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029521 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026820 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029155 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3485 %
Double Excitation Contribution (+/-): 0.3712 % / 1.2803 %
||T1||/||T2|| : 7.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.206922 |
| 5 3 | 1 1 | 57 | | 0.947766 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029111 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.025936 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026178 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028122 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0020 %
Double Excitation Contribution (+/-): 0.3049 % / 2.6931 %
||T1||/||T2|| : 5.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.906023 |
| 5 3 | 1 1 | 57 | | -0.240769 |
| 7 1 | 2 3 | 34 | | 0.272868 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.054985 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.058437 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.042253 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.053437 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.037861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034629
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= 0.681941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347206 9.447968
2 0.682087 18.560536
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= 0.682087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347206 9.447969
2 0.682087 18.560531
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.775133599507214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.2947 % / 1.2358 %
||T1||/||T2|| : 8.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.949031 |
| 7 1 | 2 3 | 34 | | -0.276341 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029470 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026787 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029090 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3550 %
Double Excitation Contribution (+/-): 0.3697 % / 1.2753 %
||T1||/||T2|| : 7.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.207032 |
| 5 3 | 1 1 | 57 | | 0.947765 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029001 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.025865 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026086 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028032 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025652
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347706 9.461571
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347706 9.461572
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.109514214967646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5004 %
Double Excitation Contribution (+/-): 0.2894 % / 1.2102 %
||T1||/||T2|| : 8.1046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.949241 |
| 7 1 | 2 3 | 34 | | -0.276200 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029115 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026510 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028621 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024492
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.879497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4395872322 11.9617770683
2 0.4523398325 12.3087929769
3 0.8688007905 23.6412721112
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.017633361948896
@@ 8 2 -109.004880761567179
@@ 8 3 -108.588419803651973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2923 %
Double Excitation Contribution : 2.7077 %
||T1||/||T2|| : 5.9944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.669259 |
| 7 2 | 1 1 | 25 | | 0.669259 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010523 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008166 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006955 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008327 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008126 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009763 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007950 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011079 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012501 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010842 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009063 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010733 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006665 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017971 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009936 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010733 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009724 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011678 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008115 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009763 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007950 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011079 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017971 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009936 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010733 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009724 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012501 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010842 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009063 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010733 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006665 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011678 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008115 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006955 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008327 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008126 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010523 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008166 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008080 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017997 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011643 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006716 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017997 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011643 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006716 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006901 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006901 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.007162 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009848 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010257 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008488 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007955 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017258 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007984 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017258 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007984 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009050 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009050 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007159 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007159 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019447 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007736 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019447 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007736 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012354 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012354 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009068 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008080 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017997 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011643 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006716 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017997 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011643 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006716 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006901 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006901 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017258 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007984 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.007162 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009848 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010257 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008488 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007955 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017258 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007984 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019447 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007736 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009050 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007159 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009050 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007159 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012354 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019447 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007736 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012354 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009068 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009763 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007950 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007872 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009316 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010733 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007071 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008805 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008236 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012373 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012567 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011079 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008542 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006848 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008275 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007804 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010859 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011678 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008115 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012766 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006982 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.015348 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016445 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010733 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010130 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007093 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008816 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009763 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007950 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.015348 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016445 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010733 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010130 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012567 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011079 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008542 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006848 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007804 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010859 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011678 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007872 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009316 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010733 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007071 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008115 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012766 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007093 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012373 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008275 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008816 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008805 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008236 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.006582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8833 %
Double Excitation Contribution : 4.1167 %
||T1||/||T2|| : 4.8261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.668616 |
| 7 2 | 1 1 | 25 | | 0.668616 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070346 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195840
Printed all double excitations greater than 0.040580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0079 %
Double Excitation Contribution : 7.9921 %
||T1||/||T2|| : 3.3930
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 | 42 | | 0.652076 |
| 7 2 | 2 1 | 26 | | 0.651945 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.069180 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063585 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.056884 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.056894 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.063598 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.069190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.191842
Printed all double excitations greater than 0.056541
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= 0.868801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439633 11.963021
2 0.452397 12.310345
3 0.868857 23.642808
Converged root to diff. -0.000056 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.588363376692854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2930 %
Double Excitation Contribution : 2.7070 %
||T1||/||T2|| : 5.9951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.669262 |
| 7 2 | 1 1 | 25 | | 0.669262 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010521 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008164 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006954 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008329 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008126 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009763 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007950 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011075 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012500 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010842 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009062 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010733 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006666 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017971 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009935 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010733 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009725 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011677 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008115 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009763 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007950 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011075 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017971 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009935 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010733 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009725 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012500 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010842 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009062 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010733 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006666 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011677 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008115 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006954 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008329 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008126 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010521 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008164 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008080 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017995 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011643 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006716 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017995 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011643 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006716 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006902 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006902 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.007161 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009846 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010256 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008488 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007955 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017254 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007985 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017254 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007985 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009049 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009049 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007159 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007159 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019445 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007736 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019445 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007736 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012353 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012353 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009066 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008080 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017995 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011643 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006716 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017995 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011643 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006716 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006902 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006902 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017254 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007985 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.007161 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009846 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010256 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008488 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007955 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017254 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007985 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019445 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007736 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009049 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007159 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009049 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007159 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012353 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019445 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007736 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012353 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009066 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009763 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007950 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007860 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009317 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010733 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007074 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008802 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008235 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012369 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012557 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011075 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008539 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006847 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008274 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007799 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010857 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011677 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008115 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012757 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006981 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.015334 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016445 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010733 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010132 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007091 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008813 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009763 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007950 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.015334 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016445 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010733 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010132 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012557 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011075 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008539 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006847 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007799 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010857 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011677 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007860 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009317 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010733 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007074 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008115 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012757 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007091 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012369 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008274 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008813 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008802 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008235 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.006581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8859 %
Double Excitation Contribution : 4.1141 %
||T1||/||T2|| : 4.8277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.668622 |
| 7 2 | 1 1 | 25 | | 0.668622 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070292 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0159 %
Double Excitation Contribution : 7.9841 %
||T1||/||T2|| : 3.3948
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 | 42 | | 0.652103 |
| 7 2 | 2 1 | 26 | | 0.651973 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.069133 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063538 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.056847 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.056858 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.063552 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.069144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056512
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= 0.452397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441184 12.005223
2 0.454265 12.361173
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= 0.454265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441178 12.005072
2 0.454258 12.360988
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.002962620977627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3176 %
Double Excitation Contribution : 2.6824 %
||T1||/||T2|| : 6.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.669244 |
| 7 2 | 1 1 | 25 | | 0.669244 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010483 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008169 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006935 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008331 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008123 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009714 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007939 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010960 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012474 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010876 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009110 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010718 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006718 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017929 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009957 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010718 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009758 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011609 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008096 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009714 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007939 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010960 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017929 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009957 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010718 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009758 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012474 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010876 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009110 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010718 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006718 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011609 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008096 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006935 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008331 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008123 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010483 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008169 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008077 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017898 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011629 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006706 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017898 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011629 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006706 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006888 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006888 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006986 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009757 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010171 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008420 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007946 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017076 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007981 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017076 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007981 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009013 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009013 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007140 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007140 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019328 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007707 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019328 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007707 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012334 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012334 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009014 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008077 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017898 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011629 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006706 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017898 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011629 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006706 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006888 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006888 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017076 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007981 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006986 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009757 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010171 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008420 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007946 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017076 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007981 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019328 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007707 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009013 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007140 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009013 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007140 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012334 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019328 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007707 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012334 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009014 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009714 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007939 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007459 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009372 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010718 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007155 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008675 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008206 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012223 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012208 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010960 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008442 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006791 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008252 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007600 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010717 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011609 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008096 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012527 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006945 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014890 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016425 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010718 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010195 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007051 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008700 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009714 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007939 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014890 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016425 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010718 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010195 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012208 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010960 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008442 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006791 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007600 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010717 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011609 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007459 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009372 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010718 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007155 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008096 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012527 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007051 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012223 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008252 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008700 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008675 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008206 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.006551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9853 %
Double Excitation Contribution : 4.0147 %
||T1||/||T2|| : 4.8896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.668875 |
| 7 2 | 1 1 | 25 | | 0.668875 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067974 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040073
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441220 12.006194
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.016001070540000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3180 %
Double Excitation Contribution : 2.6820 %
||T1||/||T2|| : 6.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.669243 |
| 7 2 | 1 1 | 25 | | 0.669243 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010482 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008168 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006935 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008332 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008123 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009713 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007938 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010960 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012477 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010873 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009111 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010718 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006719 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017926 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009957 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010718 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009759 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011609 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008096 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009713 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007938 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010960 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017926 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009957 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010718 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009759 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012477 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010873 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009111 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010718 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006719 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011609 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008096 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006935 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008332 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008123 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010482 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008168 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008077 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017895 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011628 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006706 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017895 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011628 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006706 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006889 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006889 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006982 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009756 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010169 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008419 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007946 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017075 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007981 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017075 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007981 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009012 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009012 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007140 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007140 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019327 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007708 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019327 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007708 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012334 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012334 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009014 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008077 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017895 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011628 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006706 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017895 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011628 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006706 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006889 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006889 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017075 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007981 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006982 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009756 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010169 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008419 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007946 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017075 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007981 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019327 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007708 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009012 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007140 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009012 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007140 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012334 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019327 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007708 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012334 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009014 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009713 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007938 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007452 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009370 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010718 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007157 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008669 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008205 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012216 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012202 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010960 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008442 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006788 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008250 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007595 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010715 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011609 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008096 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012522 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006944 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014883 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016423 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010718 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010196 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007049 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008696 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009713 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007938 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014883 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016423 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010718 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010196 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012202 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010960 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008442 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006788 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007595 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010715 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011609 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007452 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009370 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010718 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007157 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008096 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012522 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007049 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012216 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008250 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008696 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008669 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008205 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197300
Printed all double excitations greater than 0.006551
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.869353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4037690557 10.9871149072
2 0.4328337705 11.7780060290
3 0.8274605015 22.5163456256
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.053451538396530
@@ 8 2 -109.024386823581253
@@ 8 3 -108.629760092588981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2907 %
Double Excitation Contribution (+/-): 0.1268 % / 0.5825 %
||T1||/||T2|| : 11.8318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.669066 |
| 6 3 | 2 1 | 42 | | -0.211630 |
| 7 2 | 1 1 | 25 | | 0.669066 |
| 7 2 | 2 1 | 26 | | -0.211630 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005148 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003540 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004391 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003392 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003470 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005283 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003861 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006674 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006770 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005580 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003959 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003392 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006496 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006674 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006770 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005740 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005580 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003959 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003470 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005283 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003861 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005148 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003540 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004391 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004071 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009147 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005911 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003475 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004523 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004005 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003733 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005109 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005006 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004134 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003897 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008486 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004018 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004419 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004168 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007954 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004654 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003412 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004586 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003630 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004677 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009926 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004865 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003884 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003700 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003923 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009427 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003790 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006099 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004200 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004071 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004523 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004005 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009147 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005911 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003475 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003733 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008486 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004018 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005109 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005006 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004134 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003897 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004419 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004168 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009427 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003790 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003412 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004586 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003630 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006099 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007954 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004654 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004677 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009926 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004865 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003884 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003700 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003923 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004200 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004226 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005010 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003984 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003642 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004363 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005487 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003377 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005867 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003377 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005665 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005483 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004142 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003935 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005107 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005897 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004040 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004056 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006364 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003477 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009569 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006124 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003761 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003466 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004412 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004226 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005011 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003984 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009569 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006124 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003761 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003377 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005665 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005483 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004142 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005107 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005897 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006496 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003642 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004363 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005740 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005487 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003377 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004040 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004056 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006364 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003466 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005867 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003935 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004412 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7726 %
Double Excitation Contribution (+/-): 0.1573 % / 1.0701 %
||T1||/||T2|| : 8.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.673643 |
| 7 2 | 1 1 | 25 | | -0.673643 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.036087 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.036087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0503 %
Double Excitation Contribution (+/-): 0.9004 % / 93.0492 %
||T1||/||T2|| : 0.2538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.172982 |
| 6 3 | 2 1 | 42 | | -0.062528 |
| 7 2 | 2 1 | 26 | | -0.062581 |
| 8 1 | 1 3 | 17 | | -0.136466 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.629860 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.629863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.049195
Printed all double excitations greater than 0.193855
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= 0.827461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403908 10.990887
2 0.433043 11.783688
3 0.828621 22.547915
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= 0.828621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403905 10.990804
2 0.433038 11.783575
3 0.828591 22.547121
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.628629100560261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2917 %
Double Excitation Contribution (+/-): 0.1266 % / 0.5818 %
||T1||/||T2|| : 11.8395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.669053 |
| 6 3 | 2 1 | 42 | | -0.211672 |
| 7 2 | 1 1 | 25 | | 0.669054 |
| 7 2 | 2 1 | 26 | | -0.211671 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005144 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003541 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004390 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003389 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003469 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005283 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003862 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006670 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006768 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005579 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003960 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003389 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006477 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006670 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006768 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005732 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005579 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003960 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003469 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005283 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003862 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005144 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003541 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004390 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004070 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009140 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005911 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003474 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004520 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004005 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003733 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005104 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005001 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004132 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003896 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008477 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004018 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004418 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004163 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007944 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004650 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003410 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004584 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003628 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004669 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009919 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004862 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003880 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003697 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003921 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009420 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003788 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006098 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004197 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004070 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004520 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004005 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009140 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005911 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003474 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003733 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008477 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004018 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005104 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005001 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004132 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003896 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004418 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004163 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009420 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003788 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003410 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004584 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003628 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006098 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007944 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004650 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004669 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009919 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004862 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003880 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003697 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003921 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004197 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004223 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005007 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003983 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003625 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004363 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005486 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003380 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005855 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005651 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005477 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004139 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003932 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005101 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005893 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004039 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004047 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006353 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003474 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009548 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006123 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003764 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003463 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004404 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004223 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005007 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003983 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009548 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006123 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003764 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005651 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005477 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004139 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005101 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005893 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006477 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003625 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004363 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005732 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005486 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003380 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004039 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004047 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006353 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003463 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005855 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003932 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004404 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7763 %
Double Excitation Contribution (+/-): 0.1571 % / 1.0666 %
||T1||/||T2|| : 8.9846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.673643 |
| 7 2 | 1 1 | 25 | | -0.673644 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035939 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1571 %
Double Excitation Contribution (+/-): 0.8975 % / 92.9455 %
||T1||/||T2|| : 0.2561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.174185 |
| 6 3 | 2 1 | 42 | | -0.064488 |
| 7 2 | 2 1 | 26 | | -0.064476 |
| 8 1 | 1 3 | 17 | | -0.136790 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.629433 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.629433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.049627
Printed all double excitations greater than 0.193745
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= 0.433038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405039 11.021672
2 0.434745 11.830021
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= 0.434745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405036 11.021578
2 0.434741 11.829897
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.022479873958105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.1247 % / 0.5754 %
||T1||/||T2|| : 11.9101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.668960 |
| 6 3 | 2 1 | 42 | | -0.211984 |
| 7 2 | 1 1 | 25 | | 0.668960 |
| 7 2 | 2 1 | 26 | | -0.211984 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005108 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003539 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004379 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003372 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003470 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005294 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003867 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006613 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006748 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005571 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003968 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003372 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006302 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006613 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006748 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005664 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005571 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003968 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003470 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005294 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003867 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005108 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003539 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004379 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004067 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009082 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005901 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003467 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004497 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004000 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003719 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005062 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004963 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004108 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003891 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008382 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004014 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004350 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004096 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007827 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004599 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003401 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004563 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003618 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004604 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009838 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004831 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003849 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003666 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003900 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009351 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003768 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006084 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004175 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004067 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004497 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004000 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009082 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005901 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003467 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003719 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008382 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004014 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005062 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004963 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004108 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003891 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004350 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004096 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009351 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003768 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003401 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004563 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003618 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006084 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007827 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004599 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004604 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009838 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004831 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003849 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003666 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003900 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004175 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004197 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004977 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003976 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003479 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004365 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005478 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003405 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005781 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005512 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005416 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004098 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003913 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005050 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005853 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004030 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003961 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006248 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003455 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009335 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006112 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003788 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003444 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004348 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004197 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004977 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003976 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009335 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006112 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003788 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005512 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005416 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004098 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005050 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005853 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006302 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003479 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004365 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005664 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005478 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003405 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004030 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003961 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006248 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003444 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005781 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003913 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004348 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8070 %
Double Excitation Contribution (+/-): 0.1547 % / 1.0383 %
||T1||/||T2|| : 9.1007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.673649 |
| 7 2 | 1 1 | 25 | | -0.673649 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034767 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021845
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405095 11.023201
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.052125388015824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3000 %
Double Excitation Contribution (+/-): 0.1247 % / 0.5754 %
||T1||/||T2|| : 11.9101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.668960 |
| 6 3 | 2 1 | 42 | | -0.211984 |
| 7 2 | 1 1 | 25 | | 0.668960 |
| 7 2 | 2 1 | 26 | | -0.211984 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005108 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003539 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004379 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003372 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003470 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005294 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003867 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006613 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006748 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005571 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003968 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003372 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006302 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006613 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006748 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005664 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005571 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003968 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003470 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005294 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003867 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005108 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003539 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004379 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004067 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009082 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005901 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003467 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004497 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004000 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003719 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005062 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004963 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004108 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003891 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008382 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004014 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004350 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004096 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007827 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004599 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003401 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004563 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003618 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004604 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009838 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004831 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003849 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003666 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003900 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009351 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003768 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006084 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004175 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004067 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004497 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004000 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009082 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005901 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003467 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003719 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008382 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004014 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005062 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004963 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004108 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003891 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004350 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004096 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009351 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003768 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003401 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004563 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003618 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006084 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007827 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004599 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004604 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009838 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004831 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003849 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003666 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003900 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004175 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004197 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004977 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003976 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003479 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004365 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005478 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003405 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005781 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005512 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005416 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004098 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003913 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005050 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005853 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004030 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003961 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006248 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003455 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009335 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006112 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003788 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003444 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004348 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004197 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004977 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003976 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009335 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006112 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003788 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005512 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005416 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004098 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005050 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005853 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006302 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003479 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004365 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005664 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005478 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003405 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004030 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003961 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006248 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003444 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005781 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003913 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004348 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003347
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9801645072
Total MP2 energy: -109.4356286813
Total CC2 energy: -109.4406968140
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5979646 | 16.27145 | 131238.063 | 94.85 |
| ^1Ag | 2 | 0.6857630 | 18.66056 | 150507.582 | 96.16 |
| ^1Ag | 3 | 0.7143944 | 19.43966 | 156791.450 | 92.81 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5559905 | 15.12927 | 122025.798 | 98.56 |
| ^3Ag | 2 | 0.6610851 | 17.98904 | 145091.398 | 98.71 |
| ^3Ag | 3 | 0.6969855 | 18.96594 | 152970.629 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5388657 | 14.66328 | 118267.360 | 94.01 |
| ^1B3u | 2 | 0.6347936 | 17.27361 | 139321.099 | 95.18 |
| ^1B3u | 3 | 0.6678375 | 18.17278 | 146573.385 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4444441 | 12.09394 | 97544.193 | 98.71 |
| ^3B3u | 2 | 0.6209800 | 16.89772 | 136289.345 | 98.53 |
| ^3B3u | 3 | 0.6599639 | 17.95853 | 144845.326 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5388657 | 14.66328 | 118267.360 | 94.01 |
| ^1B2u | 2 | 0.6347936 | 17.27361 | 139321.099 | 95.18 |
| ^1B2u | 3 | 0.6678375 | 18.17278 | 146573.385 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4444441 | 12.09394 | 97544.193 | 98.71 |
| ^3B2u | 2 | 0.6209800 | 16.89772 | 136289.345 | 98.53 |
| ^3B2u | 3 | 0.6599639 | 17.95853 | 144845.326 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7194709 | 19.57780 | 157905.601 | 96.94 |
| ^1B1g | 2 | 0.7242650 | 19.70825 | 158957.800 | 97.08 |
| ^1B1g | 3 | 0.9772083 | 26.59119 | 214472.439 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7118968 | 19.37170 | 156243.289 | 99.11 |
| ^3B1g | 2 | 0.7249539 | 19.72700 | 159108.998 | 99.02 |
| ^3B1g | 3 | 0.9688095 | 26.36265 | 212629.095 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4707791 | 12.81055 | 103324.075 | 97.78 |
| ^1B1u | 2 | 0.5954777 | 16.20377 | 130692.243 | 95.80 |
| ^1B1u | 3 | 0.6263676 | 17.04433 | 137471.806 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3767918 | 10.25303 | 82696.242 | 99.51 |
| ^3B1u | 2 | 0.4168475 | 11.34300 | 91487.451 | 99.48 |
| ^3B1u | 3 | 0.5831658 | 15.86875 | 127990.100 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4013036 | 10.92003 | 88075.958 | 95.58 |
| ^1B2g | 2 | 0.7065728 | 19.22682 | 155074.806 | 96.51 |
| ^1B2g | 3 | 0.7286224 | 19.82683 | 159914.141 | 94.40 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3519982 | 9.57836 | 77254.678 | 98.91 |
| ^3B2g | 2 | 0.6952718 | 18.91931 | 152594.519 | 98.83 |
| ^3B2g | 3 | 0.7257602 | 19.74894 | 159285.952 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4013036 | 10.92003 | 88075.958 | 95.58 |
| ^1B3g | 2 | 0.7065728 | 19.22682 | 155074.806 | 96.51 |
| ^1B3g | 3 | 0.7286224 | 19.82683 | 159914.141 | 94.40 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3519982 | 9.57836 | 77254.678 | 98.91 |
| ^3B3g | 2 | 0.6952718 | 18.91931 | 152594.519 | 98.83 |
| ^3B3g | 3 | 0.7257602 | 19.74894 | 159285.952 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4530914 | 12.32924 | 99442.060 | 98.10 |
| ^1Au | 2 | 0.4707790 | 12.81055 | 103324.052 | 97.78 |
| ^1Au | 3 | 0.8889127 | 24.18855 | 195093.789 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4168470 | 11.34298 | 91487.336 | 99.48 |
| ^3Au | 2 | 0.4525766 | 12.31523 | 99329.071 | 99.31 |
| ^3Au | 3 | 0.8789742 | 23.91811 | 192912.546 | 98.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8427321943
2 ^1Ag -108.7549338044
3 ^1Ag -108.7263023945
1 ^3Ag -108.8847063636
2 ^3Ag -108.7796117543
3 ^3Ag -108.7437113400
1 ^1B3u -108.9018310694
2 ^1B3u -108.8059031753
3 ^1B3u -108.7728593281
1 ^3B3u -108.9962527631
2 ^3B3u -108.8197168614
3 ^3B3u -108.7807329450
1 ^1B2u -108.9018310694
2 ^1B2u -108.8059031753
3 ^1B2u -108.7728593281
1 ^3B2u -108.9962527631
2 ^3B2u -108.8197168614
3 ^3B2u -108.7807329450
1 ^1B1g -108.7212259499
2 ^1B1g -108.7164317783
3 ^1B1g -108.4634884726
1 ^3B1g -108.7288000026
2 ^3B1g -108.7157428702
3 ^3B1g -108.4718873625
1 ^1B1u -108.9699176840
2 ^1B1u -108.8452191345
3 ^1B1u -108.8143291740
1 ^3B1u -109.0639050099
2 ^3B1u -109.0238493132
3 ^3B1u -108.8575310018
1 ^1B2g -109.0393932165
2 ^1B2g -108.7341240035
3 ^1B2g -108.7120743691
1 ^3B2g -109.0886985974
2 ^3B2g -108.7454250231
3 ^3B2g -108.7149366110
1 ^1B3g -109.0393932165
2 ^1B3g -108.7341240035
3 ^1B3g -108.7120743691
1 ^3B3g -109.0886985974
2 ^3B3g -108.7454250231
3 ^3B3g -108.7149366110
1 ^1Au -108.9876054479
2 ^1Au -108.9699177895
3 ^1Au -108.5517840990
1 ^3Au -109.0238498359
2 ^3Au -108.9881202616
3 ^3Au -108.5617225704
Total SCF energy: -108.9801645072
Total RSTAR energy: -109.4406968140
Total CCSD energy: -109.4385054930
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6038603 | 16.43187 | 132532.011 | 94.26 |
| ^1Ag | 2 | 0.6827286 | 18.57799 | 149841.616 | 94.59 |
| ^1Ag | 3 | 0.7303284 | 19.87325 | 160288.545 | 92.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5588077 | 15.20593 | 122644.108 | 98.58 |
| ^3Ag | 2 | 0.6611016 | 17.98949 | 145095.019 | 98.49 |
| ^3Ag | 3 | 0.6909892 | 18.80277 | 151654.607 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5300450 | 14.42326 | 116331.435 | 90.01 |
| ^1B3u | 2 | 0.6389870 | 17.38772 | 140241.435 | 94.57 |
| ^1B3u | 3 | 0.6604671 | 17.97222 | 144955.779 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4401422 | 11.97688 | 96600.056 | 98.38 |
| ^3B3u | 2 | 0.6228240 | 16.94790 | 136694.075 | 98.56 |
| ^3B3u | 3 | 0.6523089 | 17.75023 | 143165.244 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5300450 | 14.42326 | 116331.435 | 90.01 |
| ^1B2u | 2 | 0.6389870 | 17.38772 | 140241.435 | 94.57 |
| ^1B2u | 3 | 0.6604671 | 17.97222 | 144955.779 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4401422 | 11.97688 | 96600.056 | 98.38 |
| ^3B2u | 2 | 0.6228240 | 16.94790 | 136694.075 | 98.56 |
| ^3B2u | 3 | 0.6523089 | 17.75023 | 143165.244 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7092820 | 19.30055 | 155669.413 | 95.73 |
| ^1B1g | 2 | 0.7143221 | 19.43769 | 156775.570 | 96.03 |
| ^1B1g | 3 | 0.9027812 | 24.56593 | 198137.568 | 12.87 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7022896 | 19.11027 | 154134.741 | 98.86 |
| ^3B1g | 2 | 0.7146664 | 19.44706 | 156851.137 | 98.73 |
| ^3B1g | 3 | 0.9390415 | 25.55262 | 206095.788 | 3.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4587673 | 12.48369 | 100687.775 | 96.57 |
| ^1B1u | 2 | 0.5962969 | 16.22606 | 130872.042 | 95.23 |
| ^1B1u | 3 | 0.6329829 | 17.22434 | 138923.678 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3628529 | 9.87373 | 79636.996 | 99.42 |
| ^3B1u | 2 | 0.4062210 | 11.05384 | 89155.199 | 99.38 |
| ^3B1u | 3 | 0.5861763 | 15.95067 | 128650.821 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4002767 | 10.89208 | 87850.581 | 94.40 |
| ^1B2g | 2 | 0.7008176 | 19.07022 | 153811.674 | 95.79 |
| ^1B2g | 3 | 0.7307281 | 19.88412 | 160376.280 | 92.94 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3495553 | 9.51188 | 76718.527 | 98.79 |
| ^3B2g | 2 | 0.6906715 | 18.79413 | 151584.861 | 98.75 |
| ^3B2g | 3 | 0.7230087 | 19.67407 | 158682.069 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4002767 | 10.89208 | 87850.581 | 94.40 |
| ^1B3g | 2 | 0.7008176 | 19.07022 | 153811.674 | 95.79 |
| ^1B3g | 3 | 0.7307281 | 19.88412 | 160376.280 | 92.94 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3495553 | 9.51188 | 76718.527 | 98.79 |
| ^3B3g | 2 | 0.6906715 | 18.79413 | 151584.861 | 98.75 |
| ^3B3g | 3 | 0.7230087 | 19.67407 | 158682.069 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4443869 | 12.09238 | 97531.651 | 97.54 |
| ^1Au | 2 | 0.4587672 | 12.48369 | 100687.764 | 96.57 |
| ^1Au | 3 | 0.8794965 | 23.93232 | 193027.175 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4062209 | 11.05383 | 89155.172 | 99.38 |
| ^3Au | 2 | 0.4392934 | 11.95378 | 96413.764 | 99.01 |
| ^3Au | 3 | 0.8693532 | 23.65630 | 190800.973 | 98.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8346452119
2 ^1Ag -108.7557768516
3 ^1Ag -108.7081771403
1 ^3Ag -108.8796978139
2 ^3Ag -108.7774039349
3 ^3Ag -108.7475162555
1 ^1B3u -108.9084604676
2 ^1B3u -108.7995184914
3 ^1B3u -108.7780383630
1 ^3B3u -108.9983632468
2 ^3B3u -108.8156814553
3 ^3B3u -108.7861966365
1 ^1B2u -108.9084604676
2 ^1B2u -108.7995184914
3 ^1B2u -108.7780383630
1 ^3B2u -108.9983632468
2 ^3B2u -108.8156814553
3 ^3B2u -108.7861966365
1 ^1B1g -108.7292234502
2 ^1B1g -108.7241834279
3 ^1B1g -108.5357242973
1 ^3B1g -108.7362159339
2 ^3B1g -108.7238391231
3 ^3B1g -108.4994639796
1 ^1B1u -108.9797382318
2 ^1B1u -108.8422085901
3 ^1B1u -108.8055226349
1 ^3B1u -109.0756526364
2 ^3B1u -109.0322845136
3 ^3B1u -108.8523292164
1 ^1B2g -109.0382287924
2 ^1B2g -108.7376879335
3 ^1B2g -108.7077773889
1 ^3B2g -109.0889501604
2 ^3B2g -108.7478340389
3 ^3B2g -108.7154967830
1 ^1B3g -109.0382287924
2 ^1B3g -108.7376879335
3 ^1B3g -108.7077773889
1 ^3B3g -109.0889501604
2 ^3B3g -108.7478340389
3 ^3B3g -108.7154967830
1 ^1Au -108.9941185879
2 ^1Au -108.9797382782
3 ^1Au -108.5590089612
1 ^3Au -109.0322846349
2 ^3Au -108.9992120553
3 ^3Au -108.5691522850
Total SCF energy: -108.9801645072
Total RSTAR energy: -109.4385054930
Total CC3 energy: -109.4572205941
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5986572 | 16.29029 | 131390.063 | 92.39 |
| ^1Ag | 2 | 0.6774547 | 18.43448 | 148684.119 | 92.98 |
| ^1Ag | 3 | 0.7252913 | 19.73618 | 159183.036 | 88.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5545146 | 15.08911 | 121701.879 | 98.18 |
| ^3Ag | 2 | 0.6573912 | 17.88852 | 144280.681 | 98.03 |
| ^3Ag | 3 | 0.6835097 | 18.59925 | 150013.044 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5241381 | 14.26252 | 115035.011 | 85.35 |
| ^1B3u | 2 | 0.6346551 | 17.26984 | 139290.687 | 92.90 |
| ^1B3u | 3 | 0.6508547 | 17.71066 | 142846.091 | 94.80 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4388700 | 11.94226 | 96320.827 | 97.82 |
| ^3B3u | 2 | 0.6183464 | 16.82606 | 135711.342 | 98.17 |
| ^3B3u | 3 | 0.6445782 | 17.53987 | 141468.570 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5241381 | 14.26252 | 115035.011 | 85.35 |
| ^1B2u | 2 | 0.6346551 | 17.26984 | 139290.687 | 92.90 |
| ^1B2u | 3 | 0.6508547 | 17.71066 | 142846.091 | 94.80 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4388700 | 11.94226 | 96320.827 | 97.82 |
| ^3B2u | 2 | 0.6183464 | 16.82606 | 135711.342 | 98.17 |
| ^3B2u | 3 | 0.6445782 | 17.53987 | 141468.570 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7005691 | 19.06346 | 153757.153 | 94.50 |
| ^1B1g | 2 | 0.7053677 | 19.19403 | 154810.322 | 94.78 |
| ^1B1g | 3 | 0.7899179 | 21.49476 | 173366.927 | 2.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6940669 | 18.88652 | 152330.076 | 98.49 |
| ^3B1g | 2 | 0.7059581 | 19.21010 | 154939.882 | 98.31 |
| ^3B1g | 3 | 0.7663634 | 20.85381 | 168197.319 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4542573 | 12.36097 | 99697.963 | 95.98 |
| ^1B1u | 2 | 0.5879671 | 15.99940 | 129043.853 | 94.30 |
| ^1B1u | 3 | 0.6232829 | 16.96039 | 136794.778 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3632468 | 9.88445 | 79723.453 | 99.34 |
| ^3B1u | 2 | 0.4051065 | 11.02351 | 88910.594 | 99.30 |
| ^3B1u | 3 | 0.5814475 | 15.82199 | 127612.978 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3979638 | 10.82914 | 87342.947 | 92.90 |
| ^1B2g | 2 | 0.6909166 | 18.80080 | 151638.669 | 94.53 |
| ^1B2g | 3 | 0.7274406 | 19.79467 | 159654.765 | 90.04 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3477064 | 9.46157 | 76312.729 | 98.50 |
| ^3B2g | 2 | 0.6820870 | 18.56053 | 149700.790 | 98.35 |
| ^3B2g | 3 | 0.7190839 | 19.56727 | 157820.677 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3979638 | 10.82914 | 87342.947 | 92.90 |
| ^1B3g | 2 | 0.6909166 | 18.80080 | 151638.669 | 94.53 |
| ^1B3g | 3 | 0.7274406 | 19.79467 | 159654.765 | 90.04 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3477064 | 9.46157 | 76312.729 | 98.50 |
| ^3B3g | 2 | 0.6820870 | 18.56053 | 149700.790 | 98.35 |
| ^3B3g | 3 | 0.7190839 | 19.56727 | 157820.677 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4412195 | 12.00619 | 96836.491 | 97.32 |
| ^1Au | 2 | 0.4542580 | 12.36099 | 99698.100 | 95.99 |
| ^1Au | 3 | 0.8688572 | 23.64281 | 190692.116 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4050952 | 11.02320 | 88908.120 | 99.30 |
| ^3Au | 2 | 0.4347407 | 11.82990 | 95414.558 | 98.81 |
| ^3Au | 3 | 0.8285915 | 22.54712 | 181854.811 | 6.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8585634112
2 ^1Ag -108.7797658951
3 ^1Ag -108.7319293073
1 ^3Ag -108.9027060292
2 ^3Ag -108.7998294370
3 ^3Ag -108.7737108678
1 ^1B3u -108.9330825155
2 ^1B3u -108.8225655203
3 ^1B3u -108.8063659071
1 ^3B3u -109.0183506126
2 ^3B3u -108.8388742179
3 ^3B3u -108.8126423572
1 ^1B2u -108.9330825155
2 ^1B2u -108.8225655203
3 ^1B2u -108.8063659071
1 ^3B2u -109.0183506126
2 ^3B2u -108.8388742179
3 ^3B2u -108.8126423572
1 ^1B1g -108.7566514520
2 ^1B1g -108.7518528595
3 ^1B1g -108.6673027436
1 ^3B1g -108.7631536937
2 ^3B1g -108.7512625410
3 ^3B1g -108.6908572148
1 ^1B1u -109.0029632445
2 ^1B1u -108.8692535340
3 ^1B1u -108.8339377184
1 ^3B1u -109.0939738107
2 ^3B1u -109.0521141168
3 ^3B1u -108.8757730767
1 ^1B2g -109.0592568414
2 ^1B2g -108.7663039730
3 ^1B2g -108.7297799555
1 ^3B2g -109.1095142150
2 ^3B2g -108.7751335995
3 ^3B2g -108.7381366722
1 ^1B3g -109.0592568414
2 ^1B3g -108.7663039730
3 ^1B3g -108.7297799555
1 ^3B3g -109.1095142150
2 ^3B3g -108.7751335995
3 ^3B3g -108.7381366722
1 ^1Au -109.0160010705
2 ^1Au -109.0029626210
3 ^1Au -108.5883633767
1 ^3Au -109.0521253880
2 ^3Au -109.0224798740
3 ^3Au -108.6286291006
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 83775.748 21426.546
Date and time (Linux) : Sat Jan 25 00:33:45 2020
Host name : nazare051.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 23 hours 16 minutes 20 seconds
Total wall time used in DALTON: 5 hours 57 minutes 8 seconds
Date and time (Linux) : Sat Jan 25 00:33:45 2020
Host name : nazare051.cluster
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