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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-17.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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) : Thu Jan 23 09:18:43 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.MAX IT
100
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.85000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.687537 0.000000 1.000000 0.000000
IC 7.687537 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 65740.04 MHz ( 2.192852 cm-1)
@ Nuclear repulsion energy : 47.647058823529 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.41 seconds
Total CPU time used in HERMIT: 2.59 seconds
Total wall time used in HERMIT: 0.66 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
-26.425206 -2.147688 -0.704411
Huckel EHT eigenvalues for symmetry : 2
-0.907639
Huckel EHT eigenvalues for symmetry : 3
-0.907639
Huckel EHT eigenvalues for symmetry : 5
-26.417360 -1.310324 -0.365411
Huckel EHT eigenvalues for symmetry : 6
-0.552361
Huckel EHT eigenvalues for symmetry : 7
-0.552361
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 09:18:44 2020
Host name : nazare034.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 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -197.629533741 4.95D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.981152
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.207479936 1.17D+00 -5.78D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.974903
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.249659323 3.19D-01 -4.22D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985175
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.253438318 6.87D-02 -3.78D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.981904
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.253676497 7.70D-03 -2.38D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982526
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.253679434 6.83D-04 -2.94D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982463
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.253679459 8.57D-05 -2.53D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982467
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.253679460 9.09D-06 -4.61D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982467
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.253679460 7.69D-07 -6.00D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.253679459634 7.69D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.37554059 -2.36471885 -0.98183009 0.46794630 0.60616431
1.32851739 1.81921488 2.03526263 2.78163793 4.20516403
4.66980648 5.10465025 5.15471905 5.62856498 7.51029803
11.02716536 11.40872791 11.60289079 12.34797340 14.25866111
14.84297289 15.25235242 15.32318401
2 B3u -1.07904080 0.51569094 1.72447320 2.04728967 4.10753404
4.44780847 5.08270555 6.00618555 11.00883495 12.13137761
14.44352692 15.03191307 15.12093282 16.94628396 31.21965050
33.89431927
3 B2u -1.07904080 0.51569094 1.72447320 2.04728967 4.10753404
4.44780847 5.08270555 6.00618555 11.00883495 12.13137761
14.44352692 15.03191307 15.12093282 16.94628396 31.21965050
33.89431927
4 B1g 1.32851739 4.20516403 5.15471905 11.40872791 11.60289079
14.84297289 15.32318401 31.11278570
5 B1u -26.37313690 -1.29887023 0.40736587 0.99225910 1.15871031
1.91623348 1.94437344 2.61055041 3.91275311 5.24243148
5.37298877 5.56867715 6.00552948 6.78727058 9.14242764
11.43320932 12.12454895 14.01933428 14.51774982 15.31230297
15.48193495 16.24834924
6 B2g -0.46135555 0.69427752 2.17243939 2.63672436 4.88391213
4.97195669 5.59252804 7.87186915 13.05914102 13.27460825
14.66635038 15.30801363 15.59408547 19.95318141 31.82301657
35.65499619
7 B3g -0.46135555 0.69427752 2.17243939 2.63672436 4.88391213
4.97195669 5.59252804 7.87186915 13.05914102 13.27460825
14.66635038 15.30801363 15.59408547 19.95318141 31.82301657
35.65499619
8 Au 1.91623348 5.37298877 6.00552948 12.12454895 14.51774982
15.48193495 16.24834924 31.50067284
E(LUMO) : 0.40736587 au (symmetry 5)
- E(HOMO) : -0.46135555 au (symmetry 6)
------------------------------------------
gap : 0.86872142 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.618 0.322
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.253679459634
@ Nuclear repulsion: 47.647058823529
@ Electronic energy: -245.900738283164
@ Final gradient norm: 0.000000769191
Date and time (Linux) : Thu Jan 23 09:18:44 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7087 -0.0107 0.0019 0.0845 -0.0101 -0.0000 0.1408
2 F :s 0.0083 0.6229 0.2602 0.0621 -0.0007 -0.0000 0.8283
3 F :s -0.0003 0.0102 -0.0313 -0.8616 0.2649 -0.0000 -1.7480
4 F :s -0.0023 -0.0716 0.0559 0.0793 -0.0101 0.0000 1.5297
5 F :s -0.0027 -0.1133 0.1988 2.9945 -0.3681 0.0000 2.6858
6 F :pz -0.0115 -0.3252 0.6736 -0.1710 -0.1264 0.0000 -0.2064
7 F :pz 0.0059 -0.0101 -0.0028 0.1639 0.3473 -0.0000 -0.4947
8 F :pz 0.0061 0.0964 -0.0584 -0.7584 -1.9248 -0.0000 2.9005
9 F :pz 0.0026 0.0693 -0.0777 0.2509 1.6360 -0.0000 -1.1314
10 F :dxx -0.0006 -0.0004 0.0018 -0.0307 0.0040 -0.0055 -0.0551
11 F :dyy -0.0006 -0.0004 0.0018 -0.0307 0.0040 0.0055 -0.0551
12 F :dzz -0.0002 0.0035 -0.0033 -0.0313 0.0048 -0.0000 -0.0321
13 F :dxx 0.0004 -0.0062 0.0040 -0.0583 0.0084 -0.0248 -0.1262
14 F :dyy 0.0004 -0.0062 0.0040 -0.0583 0.0084 0.0248 -0.1262
15 F :dzz -0.0009 0.0222 -0.0213 -0.0653 0.0657 0.0000 -0.1829
16 F :dxx -0.0001 -0.0001 -0.0096 -0.5661 0.1718 -0.3078 -1.0932
17 F :dyy -0.0001 -0.0001 -0.0096 -0.5661 0.1718 0.3078 -1.0932
18 F :dzz 0.0002 0.0102 -0.0263 -0.5723 0.0725 -0.0000 -0.5201
19 F :fxxz -0.0002 0.0002 -0.0004 0.0048 0.0104 0.0017 -0.0112
20 F :fyyz -0.0002 0.0002 -0.0004 0.0048 0.0104 -0.0017 -0.0112
21 F :fzzz -0.0003 -0.0024 0.0020 0.0036 0.0089 -0.0000 -0.0129
22 F :fxxz -0.0001 -0.0033 -0.0007 0.0760 0.1949 0.0008 -0.2693
23 F :fyyz -0.0001 -0.0033 -0.0007 0.0760 0.1949 -0.0008 -0.2693
24 F :fzzz -0.0003 -0.0081 0.0035 0.0790 0.2154 0.0000 -0.3461
25 F :g500 -0.0001 0.0004 -0.0002 -0.0101 0.0019 0.0061 -0.0173
26 F :g500 -0.0002 0.0008 -0.0004 -0.0203 0.0037 0.0000 -0.0346
27 F :g500 -0.0001 -0.0004 0.0003 -0.0213 0.0069 0.0051 -0.0454
28 F :g500 -0.0001 0.0004 -0.0002 -0.0101 0.0019 -0.0061 -0.0173
29 F :g500 -0.0001 -0.0004 0.0003 -0.0213 0.0069 -0.0051 -0.0454
30 F :g500 0.0000 -0.0002 0.0001 -0.0102 -0.0002 -0.0000 -0.0116
Orbital 8 9 10 11 12 13
1 F :s -0.1710 0.0603 0.0000 0.2044 -0.3328 -0.0000
2 F :s -0.9991 0.2806 -0.0000 0.5048 -0.7038 -0.0000
3 F :s 1.4889 -0.5106 0.0000 -3.8671 4.1399 -0.0000
4 F :s -2.1289 3.3033 -0.0000 5.5422 -7.2360 0.0000
5 F :s -2.1981 -0.4959 -0.0000 2.0728 -2.0410 0.0000
6 F :pz -0.4907 -0.1072 -0.0000 -0.1063 0.2453 0.0000
7 F :pz -0.7932 -2.2511 -0.0000 -0.2950 -0.4301 -0.0000
8 F :pz 4.0902 7.9319 0.0000 3.7648 3.2949 -0.0000
9 F :pz -0.7921 0.0766 0.0000 -0.8170 -0.5312 -0.0000
10 F :dxx 0.0515 -0.0175 -0.0210 -0.0758 0.1446 0.0678
11 F :dyy 0.0515 -0.0175 0.0210 -0.0758 0.1446 -0.0678
12 F :dzz 0.0644 -0.0396 0.0000 -0.1033 0.1352 -0.0000
13 F :dxx 0.1087 -0.0508 -0.0116 -0.2105 0.3442 0.0207
14 F :dyy 0.1087 -0.0508 0.0116 -0.2105 0.3442 -0.0207
15 F :dzz 0.0535 0.1275 0.0000 -0.6715 0.1376 0.0000
16 F :dxx 0.7080 0.2842 0.1395 -1.1700 0.9788 -0.1872
17 F :dyy 0.7080 0.2842 -0.1395 -1.1700 0.9788 0.1872
18 F :dzz 1.1704 -1.5117 0.0000 -0.4741 1.4109 -0.0000
19 F :fxxz -0.0222 -0.0156 -0.0225 -0.0369 -0.0435 -0.0167
20 F :fyyz -0.0222 -0.0156 0.0225 -0.0369 -0.0435 0.0167
21 F :fzzz -0.0175 -0.0442 0.0000 -0.0187 -0.0283 0.0000
22 F :fxxz -0.4056 -0.9578 0.2877 -0.4596 -0.4571 0.1356
23 F :fyyz -0.4056 -0.9578 -0.2877 -0.4596 -0.4571 -0.1356
24 F :fzzz -0.4696 -0.8313 -0.0000 -0.6222 -0.5770 0.0000
25 F :g500 0.0190 -0.0091 -0.0157 -0.0285 0.0516 0.0439
26 F :g500 0.0380 -0.0181 0.0000 -0.0570 0.1032 0.0000
27 F :g500 0.0331 -0.0119 -0.0109 -0.0931 0.0918 0.0537
28 F :g500 0.0190 -0.0091 0.0157 -0.0285 0.0516 -0.0439
29 F :g500 0.0331 -0.0119 0.0109 -0.0931 0.0918 -0.0537
30 F :g500 0.0228 -0.0138 0.0000 -0.0279 0.0522 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6782 -0.2598 -0.0886 -0.6921 -0.0000 0.3540 -0.5470
2 F :px -0.0003 0.4619 0.2452 -1.5626 0.0000 0.0082 1.2602
3 F :px -0.0211 -2.2129 -1.2410 6.6918 0.0000 0.2734 -6.8549
4 F :px -0.0757 1.0045 0.2367 -0.6349 0.0000 -0.1131 0.6567
5 F :dxz -0.0058 0.0046 -0.0118 0.0020 0.0000 0.1089 0.0298
6 F :dxz -0.0203 0.0123 -0.0679 0.0085 -0.0000 0.0571 0.0566
7 F :dxz -0.0175 0.0081 -0.7182 -0.0238 0.0000 -0.4571 -0.0791
8 F :fxxx -0.0003 0.0123 0.0037 -0.0317 0.0130 -0.0131 0.0709
9 F :fxyy -0.0003 0.0123 0.0037 -0.0317 -0.0391 -0.0131 0.0709
10 F :fxzz 0.0029 0.0103 0.0060 -0.0346 -0.0000 -0.0086 0.0736
11 F :fxxx -0.0007 0.2349 0.1138 -0.7403 -0.1376 -0.0541 1.0550
12 F :fxyy -0.0007 0.2349 0.1138 -0.7403 0.4128 -0.0541 1.0550
13 F :fxzz 0.0060 0.2287 0.1128 -0.7418 0.0000 -0.2394 0.9371
14 F :g500 -0.0000 0.0006 0.0169 0.0004 0.0019 0.0755 0.0155
15 F :g500 -0.0000 0.0006 0.0169 0.0004 -0.0058 0.0755 0.0155
16 F :g500 -0.0012 0.0007 0.0096 0.0029 0.0000 0.0581 0.0140
Orbital 8 9 10 11
1 F :px 0.0287 0.0000 -1.5800 4.8845
2 F :px 0.4274 0.0000 0.7277 -2.3427
3 F :px -0.6757 -0.0000 1.5253 -5.3595
4 F :px -0.0173 0.0000 0.3278 -0.9949
5 F :dxz -0.0940 0.0000 0.0726 0.0485
6 F :dxz -0.0331 -0.0000 -0.8665 -1.1687
7 F :dxz 0.5413 0.0000 -0.1674 -0.0629
8 F :fxxx -0.0123 0.0060 -0.0746 0.0091
9 F :fxyy -0.0123 -0.0180 -0.0746 0.0091
10 F :fxzz 0.0486 -0.0000 0.1842 0.1551
11 F :fxxx 0.2555 -0.0197 -0.1258 0.5316
12 F :fxyy 0.2555 0.0591 -0.1258 0.5316
13 F :fxzz -0.4320 0.0000 -0.1697 0.4962
14 F :g500 -0.0672 -0.1332 0.2469 0.1767
15 F :g500 -0.0672 0.3996 0.2469 0.1767
16 F :g500 -0.0760 0.0000 -0.0235 0.1227
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6782 -0.2598 -0.0886 -0.6921 -0.0000 0.3540 -0.5470
2 F :py -0.0003 0.4619 0.2452 -1.5626 0.0000 0.0082 1.2602
3 F :py -0.0211 -2.2129 -1.2410 6.6918 0.0000 0.2734 -6.8549
4 F :py -0.0757 1.0045 0.2367 -0.6349 0.0000 -0.1131 0.6567
5 F :dyz -0.0058 0.0046 -0.0118 0.0020 -0.0000 0.1089 0.0298
6 F :dyz -0.0203 0.0123 -0.0679 0.0085 -0.0000 0.0571 0.0566
7 F :dyz -0.0175 0.0081 -0.7182 -0.0238 0.0000 -0.4571 -0.0791
8 F :fxxy -0.0003 0.0123 0.0037 -0.0317 -0.0391 -0.0131 0.0709
9 F :fyyy -0.0003 0.0123 0.0037 -0.0317 0.0130 -0.0131 0.0709
10 F :fyzz 0.0029 0.0103 0.0060 -0.0346 -0.0000 -0.0086 0.0736
11 F :fxxy -0.0007 0.2349 0.1138 -0.7403 0.4128 -0.0541 1.0550
12 F :fyyy -0.0007 0.2349 0.1138 -0.7403 -0.1376 -0.0541 1.0550
13 F :fyzz 0.0060 0.2287 0.1128 -0.7418 -0.0000 -0.2394 0.9371
14 F :g500 -0.0000 0.0006 0.0169 0.0004 -0.0058 0.0755 0.0155
15 F :g500 -0.0000 0.0006 0.0169 0.0004 0.0019 0.0755 0.0155
16 F :g500 -0.0012 0.0007 0.0096 0.0029 -0.0000 0.0581 0.0140
Orbital 8 9 10 11
1 F :py 0.0287 0.0000 -1.5800 4.8845
2 F :py 0.4274 -0.0000 0.7277 -2.3427
3 F :py -0.6757 -0.0000 1.5253 -5.3595
4 F :py -0.0173 -0.0000 0.3278 -0.9949
5 F :dyz -0.0940 0.0000 0.0726 0.0485
6 F :dyz -0.0331 -0.0000 -0.8665 -1.1687
7 F :dyz 0.5413 0.0000 -0.1674 -0.0629
8 F :fxxy -0.0123 -0.0180 -0.0746 0.0091
9 F :fyyy -0.0123 0.0060 -0.0746 0.0091
10 F :fyzz 0.0486 -0.0000 0.1842 0.1551
11 F :fxxy 0.2555 0.0591 -0.1258 0.5316
12 F :fyyy 0.2555 -0.0197 -0.1258 0.5316
13 F :fyzz -0.4320 0.0000 -0.1697 0.4962
14 F :g500 -0.0672 0.3996 0.2469 0.1767
15 F :g500 -0.0672 -0.1332 0.2469 0.1767
16 F :g500 -0.0760 0.0000 -0.0235 0.1227
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0110 0.0420 0.1356 -0.0263 -0.0000 -0.1755 -0.0392
2 F :dxy 0.0495 0.0232 0.0413 -0.0576 0.0000 3.9692 0.4985
3 F :dxy 0.6155 -0.2791 -0.3744 0.0580 0.0000 0.0974 -0.0137
4 F :fxyz -0.0034 0.0451 -0.0335 -0.1837 -0.0000 -0.0959 0.7993
5 F :fxyz -0.0017 -0.5754 0.2712 0.1366 0.0000 0.0198 -0.3266
6 F :g500 -0.0123 0.0314 0.0878 -0.0733 -0.2009 -0.5042 -0.0906
7 F :g500 -0.0123 0.0314 0.0878 -0.0733 0.2009 -0.5042 -0.0906
8 F :g500 -0.0103 0.0218 0.1074 0.3856 -0.0000 -0.4868 0.0675
Orbital 8
1 F :dxy -3.7845
2 F :dxy 15.3257
3 F :dxy -0.4220
4 F :fxyz -0.0112
5 F :fxyz 0.0199
6 F :g500 -1.6383
7 F :g500 -1.6383
8 F :g500 -1.6286
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7086 -0.0030 -0.0067 -0.1017 -0.0382 -0.0000 -0.0723
2 F :s 0.0069 0.6545 -0.2537 -0.3508 0.3047 -0.0000 -0.2649
3 F :s 0.0005 0.0033 0.3477 1.2249 0.9887 0.0000 0.0341
4 F :s -0.0027 0.0267 -2.2018 3.7745 -1.8960 -0.0000 11.7699
5 F :s -0.0032 0.0806 -7.3427 -15.9763 -12.8985 -0.0000 0.8332
6 F :pz -0.0117 0.2737 -0.0047 0.3634 -0.6009 -0.0000 -0.8127
7 F :pz 0.0074 -0.0024 -0.2724 0.3151 -0.3123 -0.0000 1.5565
8 F :pz 0.0046 -0.0557 3.3811 -2.5251 3.9701 0.0000 -15.7099
9 F :pz 0.0030 -0.0416 3.2911 3.4920 3.8458 0.0000 -1.2314
10 F :dxx -0.0005 0.0024 0.0059 0.0346 0.0288 -0.0011 0.0107
11 F :dyy -0.0005 0.0024 0.0059 0.0346 0.0288 0.0011 0.0107
12 F :dzz -0.0001 -0.0005 -0.0090 0.0451 -0.0040 0.0000 0.0651
13 F :dxx 0.0005 0.0015 0.0153 0.0869 0.0704 -0.0400 0.0298
14 F :dyy 0.0005 0.0015 0.0153 0.0869 0.0704 0.0400 0.0298
15 F :dzz -0.0013 -0.0027 0.0338 0.1133 0.0711 0.0000 0.0191
16 F :dxx 0.0003 0.0074 0.2327 1.2781 0.8441 -0.5077 0.6140
17 F :dyy 0.0003 0.0074 0.2327 1.2781 0.8441 0.5077 0.6140
18 F :dzz 0.0002 -0.0023 -0.6824 1.8794 -0.4571 -0.0000 4.3307
19 F :fxxz -0.0003 0.0001 -0.0032 0.0024 -0.0044 -0.0033 0.0198
20 F :fyyz -0.0003 0.0001 -0.0032 0.0024 -0.0044 0.0033 0.0198
22 F :fxxz -0.0000 0.0025 -0.1582 0.1320 -0.1905 0.0225 0.7855
23 F :fyyz -0.0000 0.0025 -0.1582 0.1320 -0.1905 -0.0225 0.7855
24 F :fzzz 0.0002 0.0036 -0.0521 0.0713 -0.0494 -0.0000 0.3848
25 F :g500 -0.0001 0.0004 0.0048 0.0123 0.0122 0.0099 -0.0037
26 F :g500 -0.0002 0.0007 0.0096 0.0247 0.0244 0.0000 -0.0073
27 F :g500 -0.0001 0.0005 -0.0003 0.0261 0.0099 0.0057 0.0234
28 F :g500 -0.0001 0.0004 0.0048 0.0123 0.0122 -0.0099 -0.0037
29 F :g500 -0.0001 0.0005 -0.0003 0.0261 0.0099 -0.0057 0.0234
30 F :g500 -0.0000 0.0001 -0.0133 0.0218 -0.0117 0.0000 0.0634
Orbital 8 9 10 11 12
1 F :s 0.2258 -0.0313 0.0186 0.0000 -0.3902
2 F :s 1.3634 -0.1421 0.1005 0.0000 -0.8141
3 F :s -3.3440 -1.0767 1.1855 -0.0000 7.5106
4 F :s 2.9192 26.5965 9.0770 0.0000 -10.8051
5 F :s 19.9766 4.4005 -4.5778 0.0000 -14.7404
6 F :pz -0.0775 0.5052 -0.6314 0.0000 0.0518
7 F :pz -0.0705 6.5026 6.2920 0.0000 0.3309
8 F :pz -2.4430 -46.0190 -29.3173 -0.0000 0.6007
9 F :pz -4.1828 -2.1080 1.0021 -0.0000 2.5709
10 F :dxx -0.0847 -0.0155 0.0014 -0.0757 0.1766
11 F :dyy -0.0847 -0.0155 0.0014 0.0757 0.1766
12 F :dzz -0.0606 0.0912 0.0052 -0.0000 0.1772
13 F :dxx -0.2419 -0.0278 0.0509 -0.0151 0.5725
14 F :dyy -0.2419 -0.0278 0.0509 0.0151 0.5725
15 F :dzz -0.2741 -0.0020 0.2835 -0.0000 0.6839
16 F :dxx -2.5853 0.9347 1.7290 0.4161 2.8382
17 F :dyy -2.5853 0.9347 1.7290 -0.4161 2.8382
18 F :dzz -1.2515 8.2505 4.2768 0.0000 2.1279
19 F :fxxz 0.0000 0.0843 0.0914 0.0160 -0.0021
20 F :fyyz 0.0000 0.0843 0.0914 -0.0160 -0.0021
21 F :fzzz 0.0080 0.0010 0.0156 0.0000 -0.0150
22 F :fxxz 0.0623 2.8591 2.2397 -0.2030 0.0914
23 F :fyyz 0.0623 2.8591 2.2397 0.2030 0.0914
24 F :fzzz -0.0442 2.0133 2.5392 0.0000 0.0702
25 F :g500 -0.0351 -0.0203 0.0091 -0.0494 0.0711
26 F :g500 -0.0701 -0.0407 0.0183 -0.0000 0.1422
27 F :g500 -0.0525 0.0191 -0.0055 -0.0342 0.1278
28 F :g500 -0.0351 -0.0203 0.0091 0.0494 0.0711
29 F :g500 -0.0525 0.0191 -0.0055 0.0342 0.1278
30 F :g500 -0.0171 0.1330 0.0247 -0.0000 0.0708
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7747 -0.3419 0.5946 -0.1928 0.0000 -0.4192 0.5052
2 F :px 0.0022 0.5731 1.2024 -2.2620 -0.0000 0.9004 -1.9674
3 F :px 0.0176 -2.5518 -4.4688 10.3867 0.0000 -2.9444 10.7865
4 F :px 0.1360 2.2029 1.5563 -0.1840 -0.0000 1.2385 -0.3777
5 F :dxz 0.0017 -0.0045 -0.0277 -0.0235 0.0000 -0.0183 -0.0051
6 F :dxz 0.0045 0.0202 0.0426 0.0733 -0.0000 0.3621 0.2368
7 F :dxz -0.0015 -0.1638 -1.4519 -2.7890 -0.0000 -2.0396 -2.5043
8 F :fxxx 0.0004 0.0118 0.0247 -0.0219 0.0140 0.0505 -0.0536
9 F :fxyy 0.0004 0.0118 0.0247 -0.0219 -0.0419 0.0505 -0.0536
10 F :fxzz 0.0001 0.0100 0.0143 -0.0373 -0.0000 0.0236 -0.0817
11 F :fxxx 0.0023 0.2622 0.5291 -0.9574 -0.1678 0.5832 -1.2983
12 F :fxyy 0.0023 0.2622 0.5291 -0.9574 0.5033 0.5832 -1.2983
13 F :fxzz 0.0024 0.3091 0.7710 -0.6049 -0.0000 1.4508 -0.3352
14 F :g500 -0.0002 -0.0014 -0.0033 0.0049 -0.0005 -0.0101 0.0051
15 F :g500 -0.0002 -0.0014 -0.0033 0.0049 0.0014 -0.0101 0.0051
16 F :g500 0.0001 -0.0059 -0.0272 -0.0383 -0.0000 -0.0852 -0.0631
Orbital 8 9 10 11
1 F :px -0.0037 2.5475 -0.0000 4.2197
2 F :px -0.0221 -0.9887 -0.0000 -1.6831
3 F :px -2.0423 -1.6073 -0.0000 -6.2347
4 F :px -0.4172 -0.0911 0.0000 -0.8812
5 F :dxz 0.3041 -0.1859 0.0000 -0.0845
6 F :dxz -0.2068 -0.2428 -0.0000 1.7290
7 F :dxz 2.0367 -1.4785 0.0000 0.6732
8 F :fxxx -0.0163 0.0545 0.0139 -0.0149
9 F :fxyy -0.0163 0.0545 -0.0418 -0.0149
10 F :fxzz 0.0330 -0.0441 0.0000 0.1377
11 F :fxxx 0.1031 0.2105 0.0213 0.6112
12 F :fxyy 0.1031 0.2105 -0.0640 0.6112
13 F :fxzz -1.2714 1.1584 -0.0000 0.2661
14 F :g500 0.1721 0.1186 -0.1615 -0.2696
15 F :g500 0.1721 0.1186 0.4845 -0.2696
16 F :g500 0.2150 -0.3483 0.0000 -0.0845
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7747 -0.3419 0.5946 -0.1928 0.0000 -0.4192 0.5052
2 F :py 0.0022 0.5731 1.2024 -2.2620 -0.0000 0.9004 -1.9674
3 F :py 0.0176 -2.5518 -4.4688 10.3867 0.0000 -2.9444 10.7865
4 F :py 0.1360 2.2029 1.5563 -0.1840 -0.0000 1.2385 -0.3777
5 F :dyz 0.0017 -0.0045 -0.0277 -0.0235 0.0000 -0.0183 -0.0051
6 F :dyz 0.0045 0.0202 0.0426 0.0733 -0.0000 0.3621 0.2368
7 F :dyz -0.0015 -0.1638 -1.4519 -2.7890 -0.0000 -2.0396 -2.5043
8 F :fxxy 0.0004 0.0118 0.0247 -0.0219 -0.0419 0.0505 -0.0536
9 F :fyyy 0.0004 0.0118 0.0247 -0.0219 0.0140 0.0505 -0.0536
10 F :fyzz 0.0001 0.0100 0.0143 -0.0373 -0.0000 0.0236 -0.0817
11 F :fxxy 0.0023 0.2622 0.5291 -0.9574 0.5033 0.5832 -1.2983
12 F :fyyy 0.0023 0.2622 0.5291 -0.9574 -0.1678 0.5832 -1.2983
13 F :fyzz 0.0024 0.3091 0.7710 -0.6049 -0.0000 1.4508 -0.3352
14 F :g500 -0.0002 -0.0014 -0.0033 0.0049 0.0014 -0.0101 0.0051
15 F :g500 -0.0002 -0.0014 -0.0033 0.0049 -0.0005 -0.0101 0.0051
16 F :g500 0.0001 -0.0059 -0.0272 -0.0383 -0.0000 -0.0852 -0.0631
Orbital 8 9 10 11
1 F :py -0.0037 2.5475 -0.0000 4.2197
2 F :py -0.0221 -0.9887 0.0000 -1.6831
3 F :py -2.0423 -1.6073 -0.0000 -6.2347
4 F :py -0.4172 -0.0911 0.0000 -0.8812
5 F :dyz 0.3041 -0.1859 0.0000 -0.0845
6 F :dyz -0.2068 -0.2428 -0.0000 1.7290
7 F :dyz 2.0367 -1.4785 0.0000 0.6732
8 F :fxxy -0.0163 0.0545 -0.0418 -0.0149
9 F :fyyy -0.0163 0.0545 0.0139 -0.0149
10 F :fyzz 0.0330 -0.0441 0.0000 0.1377
11 F :fxxy 0.1031 0.2105 -0.0640 0.6112
12 F :fyyy 0.1031 0.2105 0.0213 0.6112
13 F :fyzz -1.2714 1.1584 -0.0000 0.2661
14 F :g500 0.1721 0.1186 0.4845 -0.2696
15 F :g500 0.1721 0.1186 -0.1615 -0.2696
16 F :g500 0.2150 -0.3483 0.0000 -0.0845
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0023 0.1513 -0.0714 -0.0000 -0.1238 -0.1521 -0.1654
2 F :dxy 0.0800 0.0303 0.0522 0.0000 3.1139 1.7803 2.2957
3 F :dxy 1.0154 -0.8323 -0.4166 0.0000 0.3301 -0.3282 -0.0355
4 F :fxyz 0.0066 -0.0319 -0.0783 -0.0000 0.0210 -0.7005 0.4798
5 F :fxyz -0.0449 0.4060 1.1837 0.0000 -0.4025 0.8729 0.1954
6 F :g500 -0.0198 0.0988 -0.0419 -0.2075 -0.4439 -0.1821 -0.2327
7 F :g500 -0.0198 0.0988 -0.0419 0.2075 -0.4439 -0.1821 -0.2327
8 F :g500 -0.0114 0.0685 -0.0538 -0.0000 0.0009 -0.5767 -0.7719
Orbital 8
1 F :dxy -3.7964
2 F :dxy 15.3408
3 F :dxy -0.4924
4 F :fxyz 0.0147
5 F :fxyz -0.0264
6 F :g500 -1.6303
7 F :g500 -1.6303
8 F :g500 -1.6356
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Thu Jan 23 09:18:44 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3755
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3731
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -198.7814873070908561
Iter. 1: Coupled cluster CC2 energy : -198.7814568539483844
Iter. 2: Coupled cluster CC2 energy : -198.7835140894820256
Iter. 3: Coupled cluster CC2 energy : -198.7837100343756731
Iter. 4: Coupled cluster CC2 energy : -198.7836557712435877
Iter. 5: Coupled cluster CC2 energy : -198.7836540722563541
Iter. 6: Coupled cluster CC2 energy : -198.7836549861513618
Iter. 7: Coupled cluster CC2 energy : -198.7836550456450766
Iter. 8: Coupled cluster CC2 energy : -198.7836550242080875
Iter. 9: Coupled cluster CC2 energy : -198.7836550238699829
CC2 energy converged to within 0.10D-07 is -198.783655023870
Final 2-norm of the CC vector function: 1.80980785D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2536794596
Total MP2 energy: -198.7814873071
Total CC2 energy: -198.7836550239
+--------------------------------------------+
! 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: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7682743317 20.9058080174
2 0.8352773990 22.7290542272
3 1.0463923633 28.4737846319
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.015380692211920
@@ 1 2 -197.948377624830471
@@ 1 3 -197.737262660578438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2469 %
Double Excitation Contribution : 2.7531 %
||T1||/||T2|| : 5.9432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.694464 |
| 7 7 | 1 1 | 128 | | -0.694464 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.048619 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.048619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4229 %
Double Excitation Contribution : 3.5771 %
||T1||/||T2|| : 5.1919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.681629 |
| 7 7 | 1 1 | 128 | | 0.681629 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.050784 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.083983 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.050784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5792 %
Double Excitation Contribution : 3.4208 %
||T1||/||T2|| : 5.3135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.954795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.042709 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.055294 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.055294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196549
Printed all double excitations greater than 0.036991
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7324488098 19.9309459763
2 0.7538760384 20.5140105270
3 0.9928997231 27.0181758477
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.051206214117201
@@ 1 2 -198.029778985492214
@@ 1 3 -197.790755300754540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0977 %
Double Excitation Contribution (+/-): 0.4192 % / 0.4832 %
||T1||/||T2|| : 10.4797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.689237 |
| 7 7 | 1 1 | 128 | | 0.689237 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.034551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9710 %
Double Excitation Contribution (+/-): 0.3099 % / 0.7192 %
||T1||/||T2|| : 9.8070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.698172 |
| 7 7 | 1 1 | 128 | | 0.698172 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.039841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8697 %
Double Excitation Contribution (+/-): 0.3891 % / 0.7411 %
||T1||/||T2|| : 9.3528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.960170 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.026955 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.026955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021263
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5020979593 13.6627804820
2 0.9318229631 25.3561926637
3 1.0748002041 29.2468013040
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.281557064552487
@@ 2 2 -197.851832060802508
@@ 2 3 -197.708854819722433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3545 %
Double Excitation Contribution : 3.6455 %
||T1||/||T2|| : 5.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.974944 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.064696 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.042933 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | -0.038256 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.042023 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.076144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196321
Printed all double excitations greater than 0.038186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6904 %
Double Excitation Contribution : 2.3096 %
||T1||/||T2|| : 6.5037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.765941 |
| 5 6 | 3 1 | 83 | | -0.591170 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.030929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4627 %
Double Excitation Contribution : 4.5373 %
||T1||/||T2|| : 4.5869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.840581 |
| 2 1 | 1 2 | 16 | | 0.433014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.045535 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.055068 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.047483 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.054248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042602
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4847930264 13.1918893045
2 0.8766760951 23.8555700509
3 1.0440602700 28.4103251448
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.298861997438365
@@ 2 2 -197.906978928790721
@@ 2 3 -197.739594753890145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7664 %
Double Excitation Contribution (+/-): 0.4023 % / 0.8313 %
||T1||/||T2|| : 8.9480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.979448 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.028319 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031715 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.034644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2713 %
Double Excitation Contribution (+/-): 0.2244 % / 0.5043 %
||T1||/||T2|| : 11.6721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.719168 |
| 5 6 | 3 1 | 83 | | -0.648573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 15 2 2 | 16 42 | (+) 4772 | -0.003587 |
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004516 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.003923 |
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005708 |
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006320 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004753 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.004671 |
| 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.003968 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.004671 |
| 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.003968 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.003746 |
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.003845 |
| 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.003497 |
| 2 5 1 5 | 9 15 2 1 | 24 99 | (+) 11392 | 0.003691 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.007456 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.010265 |
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.003722 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.010490 |
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.005793 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.006283 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008816 |
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.004199 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | (+) 11956 | -0.003450 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.005537 |
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.004735 |
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.005633 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.004216 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.006415 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.006050 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (-) 11530 | 0.003883 |
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004149 |
| 1 5 2 5 | 1 17 1 1 | 31 101 | (+) 11631 | 0.004425 |
| 1 5 2 5 | 1 17 1 1 | 31 101 | (-) 11631 | -0.004198 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.004489 |
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.004532 |
| 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.003849 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006277 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006144 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004784 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004421 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005686 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006279 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | (+) 12000 | -0.003974 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004515 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.005198 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.006316 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005044 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004568 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.003465 |
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.005842 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006605 |
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.007745 |
| 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.003926 |
| 6 5 5 5 | 12 16 1 1 | 77 100 | (+) 11561 | -0.003953 |
| 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.003805 |
| 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.003919 |
| 6 5 5 5 | 2 20 1 1 | 67 104 | (+) 12015 | 0.003487 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.008148 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004822 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005765 |
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.004828 |
| 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.003432 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.007241 |
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.005475 |
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006832 |
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.007190 |
| 5 5 6 5 | 14 20 1 1 | 94 104 | (-) 12042 | -0.004596 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007788 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008525 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.004124 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004832 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005586 |
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.004532 |
| 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.003849 |
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004985 |
| 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.004414 |
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006048 |
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.005629 |
| 7 3 6 1 | 4 14 1 2 | 58 29 | (+) 18882 | -0.003511 |
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005609 |
| 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004864 |
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.003827 |
| 6 5 1 1 | 11 11 2 2 | 26 39 | (-) 30650 | 0.003511 |
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007542 |
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.007685 |
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007122 |
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.007345 |
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004404 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.004910 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.005652 |
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.006664 |
| 6 5 1 1 | 12 13 2 2 | 27 41 | (-) 30883 | -0.003490 |
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.005497 |
| 6 5 1 1 | 6 15 2 2 | 21 43 | (+) 31109 | -0.004474 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007175 |
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008180 |
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.006968 |
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.006433 |
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006151 |
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006090 |
| 5 5 2 1 | 12 12 1 2 | 42 40 | (-) 30782 | -0.003705 |
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.003418 |
| 5 5 2 1 | 24 12 1 2 | 54 40 | (+) 30794 | -0.004217 |
| 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005056 |
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.008457 |
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.005792 |
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.007418 |
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.005310 |
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.005769 |
| 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005358 |
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007912 |
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004601 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.005552 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006481 |
| 1 5 6 1 | 17 11 1 2 | 98 39 | (-) 30722 | -0.003762 |
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007108 |
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.008169 |
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006373 |
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007079 |
| 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.003975 |
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.006962 |
| 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.003979 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.005239 |
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.006164 |
| 6 1 1 5 | 1 22 1 1 | 1 108 | (-) 38629 | 0.003986 |
| 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004039 |
| 6 1 1 5 | 1 22 2 1 | 16 108 | (-) 38644 | 0.003914 |
| 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004097 |
| 1 1 6 5 | 17 15 1 1 | 98 101 | (-) 37914 | 0.003470 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.003872 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.004598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.003414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6927 %
Double Excitation Contribution (+/-): 0.4134 % / 0.8938 %
||T1||/||T2|| : 8.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.758528 |
| 2 1 | 1 2 | 16 | | 0.440630 |
| 5 6 | 3 1 | 83 | | -0.362701 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.023186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022867
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5020979593 13.6627804820
2 0.9318229631 25.3561926637
3 1.0748002041 29.2468013040
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.281557064552487
@@ 3 2 -197.851832060802536
@@ 3 3 -197.708854819722461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3545 %
Double Excitation Contribution : 3.6455 %
||T1||/||T2|| : 5.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.974944 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | -0.038256 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.042933 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.042023 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.064696 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.076144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196321
Printed all double excitations greater than 0.038186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6904 %
Double Excitation Contribution : 2.3096 %
||T1||/||T2|| : 6.5037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.765941 |
| 5 7 | 3 1 | 91 | | -0.591170 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.030929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4627 %
Double Excitation Contribution : 4.5373 %
||T1||/||T2|| : 4.5869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.840581 |
| 3 1 | 1 2 | 16 | | 0.433014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.045535 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.047483 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.055068 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.054248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042602
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4847930264 13.1918893045
2 0.8766760951 23.8555700509
3 1.0440602700 28.4103251448
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.298861997438365
@@ 3 2 -197.906978928790750
@@ 3 3 -197.739594753890174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7664 %
Double Excitation Contribution (+/-): 0.4023 % / 0.8313 %
||T1||/||T2|| : 8.9480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.979448 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031715 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.034644 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.028319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2713 %
Double Excitation Contribution (+/-): 0.2244 % / 0.5043 %
||T1||/||T2|| : 11.6721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.719168 |
| 5 7 | 3 1 | 91 | | -0.648573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005708 |
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004516 |
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006320 |
| 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.003923 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.004671 |
| 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.003968 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004753 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.004671 |
| 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.003968 |
| 5 1 7 1 | 20 24 1 2 | 108 51 | (+) 5908 | -0.003587 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.005198 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.006316 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.006050 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (-) 12666 | 0.003883 |
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004149 |
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.010490 |
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.005793 |
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.004489 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.004216 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.006415 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.003465 |
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.005842 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004822 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005765 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006605 |
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.007745 |
| 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.003805 |
| 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.003919 |
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.004532 |
| 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.003849 |
| 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.003926 |
| 7 5 5 5 | 3 26 1 1 | 68 110 | (+) 12712 | -0.003953 |
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.004828 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.004124 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.010265 |
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.003722 |
| 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.003432 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.003746 |
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.003845 |
| 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.003497 |
| 5 5 7 5 | 28 24 1 1 | 116 108 | (+) 12528 | 0.003691 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.008148 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008816 |
| 5 5 7 5 | 20 26 1 1 | 108 110 | (-) 12752 | -0.004198 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.007241 |
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.005475 |
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006832 |
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.004199 |
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.004532 |
| 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.003849 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005686 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006279 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | (+) 13121 | -0.003974 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004515 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006277 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006144 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004784 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004421 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005044 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004568 |
| 1 6 3 6 | 5 2 1 1 | 43 114 | (+) 13151 | 0.003487 |
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008525 |
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005586 |
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.007190 |
| 8 6 6 6 | 5 2 1 1 | 85 114 | (-) 13193 | -0.004596 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | (+) 13092 | -0.003450 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.005537 |
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.004735 |
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.005633 |
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006048 |
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.005629 |
| 3 1 2 2 | 10 20 1 1 | 26 50 | (+) 20614 | -0.003511 |
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005609 |
| 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004864 |
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004985 |
| 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.004414 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.007456 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.006283 |
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.003827 |
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007788 |
| 8 5 5 6 | 8 18 1 1 | 54 98 | (+) 24674 | -0.004425 |
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004832 |
| 7 5 1 1 | 10 21 1 2 | 10 49 | (-) 31794 | 0.003511 |
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007542 |
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.006433 |
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006151 |
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006090 |
| 7 5 1 1 | 11 22 1 2 | 11 50 | (-) 31911 | -0.003705 |
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.007685 |
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007122 |
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.007345 |
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004404 |
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.006664 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32027 | -0.003490 |
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.005497 |
| 7 5 1 1 | 5 25 1 2 | 5 53 | (+) 32253 | -0.004474 |
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.003418 |
| 8 5 2 1 | 8 22 1 2 | 38 50 | (+) 31938 | -0.004217 |
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.005310 |
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.005769 |
| 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005358 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007175 |
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008180 |
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.006968 |
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006481 |
| 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005056 |
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007108 |
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.008457 |
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.005792 |
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.007418 |
| 3 5 5 1 | 1 21 1 2 | 67 49 | (-) 31851 | -0.003762 |
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007912 |
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.008169 |
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006373 |
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004601 |
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007079 |
| 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.003975 |
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.005652 |
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.006962 |
| 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.003979 |
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.004598 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.005239 |
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.006164 |
| 1 1 7 5 | 8 25 1 1 | 97 111 | (-) 39073 | 0.003470 |
| 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004097 |
| 1 2 7 6 | 12 4 1 1 | 101 117 | (-) 39773 | 0.003914 |
| 1 2 7 6 | 27 4 1 1 | 116 117 | (-) 39788 | 0.003986 |
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.005552 |
| 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004910 |
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.003872 |
| 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.003414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6927 %
Double Excitation Contribution (+/-): 0.4134 % / 0.8938 %
||T1||/||T2|| : 8.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.758528 |
| 3 1 | 1 2 | 16 | | 0.440630 |
| 5 7 | 3 1 | 91 | | -0.362701 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.023186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022867
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
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 0.7677868289 20.8925423921
2 0.7682740784 20.9058011265
3 1.1394542201 31.0061265732
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.015868194985842
@@ 4 2 -198.015380945449124
@@ 4 3 -197.644200803756661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9026 %
Double Excitation Contribution : 3.0974 %
||T1||/||T2|| : 5.5933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.692674 |
| 7 6 | 1 1 | 55 | | 0.692751 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044194 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044194 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.044189 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.044189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7012 %
Double Excitation Contribution : 3.2988 %
||T1||/||T2|| : 5.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.692519 |
| 7 6 | 1 1 | 55 | | 0.692507 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.050329 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.046631 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.050330 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.046632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1307 %
Double Excitation Contribution : 4.8693 %
||T1||/||T2|| : 4.4200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.687102 |
| 3 2 | 1 1 | 17 | | 0.687151 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | -0.044847 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | -0.044847 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.044231 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.044234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044133
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
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 0.7538769880 20.5140363672
2 0.7681844858 20.9033631876
3 1.1317094039 30.7953794038
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.029778035881748
@@ 4 2 -198.015470538055411
@@ 4 3 -197.651945619959463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9710 %
Double Excitation Contribution (+/-): 0.3099 % / 0.7191 %
||T1||/||T2|| : 9.8072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.698175 |
| 7 6 | 1 1 | 55 | | 0.698169 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.020844 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8820 %
Double Excitation Contribution (+/-): 0.3244 % / 0.7936 %
||T1||/||T2|| : 9.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.699851 |
| 7 6 | 1 1 | 55 | | 0.699857 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024204 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3574 %
Double Excitation Contribution (+/-): 0.4957 % / 1.1469 %
||T1||/||T2|| : 7.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696516 |
| 3 2 | 1 1 | 17 | | 0.696554 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 3 1 1 1 | 83 1 | (+) 83 | -0.005839 |
| 8 2 6 1 | 3 1 1 1 | 83 1 | (-) 83 | -0.005859 |
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.013578 |
| 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | 0.015288 |
| 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | 0.009681 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 4441 | -0.005349 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006490 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 4671 | -0.005349 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.013577 |
| 3 5 1 6 | 1 11 1 1 | 1 91 | (+) 10441 | -0.005839 |
| 3 5 1 6 | 1 11 1 1 | 1 91 | (-) 10441 | 0.005858 |
| 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | 0.015287 |
| 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | 0.009680 |
| 4 1 1 1 | 8 1 1 2 | 8 28 | (+) 15732 | 0.005455 |
| 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.006770 |
| 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.009341 |
| 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | -0.007413 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.013180 |
| 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.007571 |
| 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.013710 |
| 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.007306 |
| 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.008137 |
| 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.011198 |
| 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.006799 |
| 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.007314 |
| 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.006349 |
| 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.007130 |
| 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.007351 |
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.022781 |
| 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.009788 |
| 2 1 3 1 | 7 26 1 2 | 38 53 | (+) 17862 | 0.005454 |
| 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.006770 |
| 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.009340 |
| 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | -0.007413 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.019390 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.020933 |
| 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.009333 |
| 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.008790 |
| 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.013711 |
| 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.007307 |
| 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.008137 |
| 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.011198 |
| 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.006799 |
| 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.007313 |
| 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.006348 |
| 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.007129 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.019389 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.020933 |
| 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.009333 |
| 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.008790 |
| 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.013181 |
| 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.008773 |
| 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.007572 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.007351 |
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.022781 |
| 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.009788 |
| 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.008773 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.011893 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.011890 |
| 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.005678 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.013210 |
| 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | 0.014963 |
| 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | 0.010789 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.018476 |
| 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | 0.013325 |
| 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.011365 |
| 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.006058 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.014522 |
| 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | -0.010818 |
| 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | 0.011681 |
| 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.008478 |
| 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.009706 |
| 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.014556 |
| 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006632 |
| 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.011728 |
| 3 1 6 5 | 13 7 1 1 | 67 93 | (-) 46635 | -0.005397 |
| 2 1 7 5 | 10 6 1 1 | 79 92 | (-) 46563 | 0.005272 |
| 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | -0.011781 |
| 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.010581 |
| 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.013246 |
| 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.011728 |
| 8 2 1 6 | 5 6 2 1 | 13 119 | (-) 48765 | -0.005397 |
| 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | 0.013324 |
| 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.011364 |
| 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.006058 |
| 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.014556 |
| 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006631 |
| 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.008477 |
| 6 2 3 6 | 9 5 1 1 | 40 118 | (-) 48708 | 0.005272 |
| 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | -0.011780 |
| 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.010581 |
| 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.013245 |
| 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.005678 |
| 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | 0.010817 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.013209 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.014523 |
| 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | 0.014962 |
| 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | 0.010788 |
| 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | 0.011680 |
| 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.009705 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.018473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.005127
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5710869666 15.5400668657
2 0.5942224996 16.1696167421
3 0.9989758020 27.1835143657
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.212568057262359
@@ 5 2 -198.189432524298155
@@ 5 3 -197.784679221830856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8225 %
Double Excitation Contribution : 3.1775 %
||T1||/||T2|| : 5.5201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.694035 |
| 3 7 | 1 1 | 129 | | 0.694035 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.037776 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047451 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.048708 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.047451 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.037776 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4803 %
Double Excitation Contribution : 3.5197 %
||T1||/||T2|| : 5.2356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.692554 |
| 3 7 | 1 1 | 129 | | 0.692554 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039192 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048297 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.039297 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.049396 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.039297 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048297 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.039192 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.049396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2034 %
Double Excitation Contribution : 3.7966 %
||T1||/||T2|| : 5.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.965700 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.061860 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.061860 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.055759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038970
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5423105913 14.7570218618
2 0.5612678169 15.2728742095
3 0.9794838280 26.6531107701
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.241344432542064
@@ 5 2 -198.222387207002242
@@ 5 3 -197.804171195907657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0208 %
Double Excitation Contribution (+/-): 0.3527 % / 0.6265 %
||T1||/||T2|| : 10.0560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.697605 |
| 3 7 | 1 1 | 129 | | 0.697605 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.021525 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.021525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9313 %
Double Excitation Contribution (+/-): 0.3341 % / 0.7346 %
||T1||/||T2|| : 9.6215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.700624 |
| 3 7 | 1 1 | 129 | | -0.700624 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.022067 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.022067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7177 %
Double Excitation Contribution (+/-): 0.4655 % / 0.8168 %
||T1||/||T2|| : 8.7741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.968122 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.026805 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.030424 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.026805 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.030424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022648
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5032338371 13.6936892890
2 0.6649140103 18.0932305996
3 1.0734371254 29.2097100440
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.280421186763533
@@ 6 2 -198.118741013615931
@@ 6 3 -197.710217898487173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7871 %
Double Excitation Contribution : 3.2129 %
||T1||/||T2|| : 5.4886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.966419 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064067 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.052510 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.036463 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.040339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5098 %
Double Excitation Contribution : 3.4902 %
||T1||/||T2|| : 5.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.963509 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.070090 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.059637 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.041545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196479
Printed all double excitations greater than 0.037364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6346 %
Double Excitation Contribution : 5.3654 %
||T1||/||T2|| : 4.1997
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 | 31 | | 0.961460 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.059457 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.048163 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.073886 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.065322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194561
Printed all double excitations greater than 0.046327
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4891165683 13.3095388638
2 0.6621110175 18.0169572878
3 1.0618494674 28.8943938309
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.294538455557699
@@ 6 2 -198.121544006335483
@@ 6 3 -197.721805556458463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9397 %
Double Excitation Contribution (+/-): 0.3411 % / 0.7191 %
||T1||/||T2|| : 9.6600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.979516 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028761 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.022625 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8043 %
Double Excitation Contribution (+/-): 0.3787 % / 0.8170 %
||T1||/||T2|| : 9.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.978604 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.033296 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.026962 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.030127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0927 %
Double Excitation Contribution (+/-): 0.6158 % / 1.2916 %
||T1||/||T2|| : 7.1714
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 | 31 | | 0.969627 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029079 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.036362 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | (+) 20976 | -0.029107 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.032273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027621
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5032338371 13.6936892890
2 0.6649140103 18.0932305996
3 1.0734371254 29.2097100440
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.280421186763533
@@ 7 2 -198.118741013615960
@@ 7 3 -197.710217898487173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7871 %
Double Excitation Contribution : 3.2129 %
||T1||/||T2|| : 5.4886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.966419 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.036463 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064067 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.040339 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.052510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5098 %
Double Excitation Contribution : 3.4902 %
||T1||/||T2|| : 5.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.963509 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.059637 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.070090 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.041545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196479
Printed all double excitations greater than 0.037364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6346 %
Double Excitation Contribution : 5.3654 %
||T1||/||T2|| : 4.1997
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 | 39 | | 0.961460 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.048163 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.059457 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.065322 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.073886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194561
Printed all double excitations greater than 0.046327
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4891165683 13.3095388638
2 0.6621110175 18.0169572878
3 1.0618494674 28.8943938309
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.294538455557699
@@ 7 2 -198.121544006335483
@@ 7 3 -197.721805556458492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9397 %
Double Excitation Contribution (+/-): 0.3411 % / 0.7191 %
||T1||/||T2|| : 9.6600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.979516 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.022625 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028761 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8043 %
Double Excitation Contribution (+/-): 0.3787 % / 0.8170 %
||T1||/||T2|| : 9.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.978604 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.026962 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.030127 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.033296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0927 %
Double Excitation Contribution (+/-): 0.6158 % / 1.2916 %
||T1||/||T2|| : 7.1714
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 | 39 | | 0.969627 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029079 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | (+) 31841 | -0.029107 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.032273 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.036362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027621
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5710864915 15.5400539369
2 0.5750016271 15.6465901972
3 1.3377256854 36.4013675927
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.212568532385802
@@ 8 2 -198.208653396739720
@@ 8 3 -197.445929338479118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8225 %
Double Excitation Contribution : 3.1775 %
||T1||/||T2|| : 5.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.694034 |
| 3 6 | 1 1 | 55 | | 0.694036 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045098 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041396 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.045096 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.041394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9078 %
Double Excitation Contribution : 3.0922 %
||T1||/||T2|| : 5.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.694204 |
| 3 6 | 1 1 | 55 | | 0.694235 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045028 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.039838 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045025 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.039836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0314 %
Double Excitation Contribution : 4.9686 %
||T1||/||T2|| : 4.3734
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 | 32 | | 0.687290 |
| 7 2 | 1 1 | 17 | | 0.687274 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.049783 |
| 4 1 5 1 | 2 2 1 2 | 48 29 | 41324 | -0.046122 |
| 3 1 6 1 | 9 27 1 2 | 63 54 | 43439 | -0.046126 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.049787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194968
Printed all double excitations greater than 0.044581
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5612672958 15.2728600305
2 0.5761608454 15.6781341298
3 1.3304525528 36.2034555869
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.222387728069975
@@ 8 2 -198.207494178509364
@@ 8 3 -197.453202471087479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9313 %
Double Excitation Contribution (+/-): 0.3341 % / 0.7346 %
||T1||/||T2|| : 9.6215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.700622 |
| 3 6 | 1 1 | 55 | | 0.700626 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021657 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8659 %
Double Excitation Contribution (+/-): 0.3531 % / 0.7810 %
||T1||/||T2|| : 9.3368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.701236 |
| 3 6 | 1 1 | 55 | | 0.701239 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022017 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.022016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3190 %
Double Excitation Contribution (+/-): 0.5008 % / 1.1801 %
||T1||/||T2|| : 7.6479
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 | 32 | | 0.698139 |
| 7 2 | 1 1 | 17 | | 0.698134 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005262 |
| 6 4 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.005262 |
| 7 4 3 1 | 9 2 1 1 | 80 2 | (+) 223 | 0.005771 |
| 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.011722 |
| 1 4 5 1 | 9 2 1 1 | 95 2 | (+) 238 | 0.005771 |
| 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.011723 |
| 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.015183 |
| 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.014786 |
| 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.015183 |
| 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.014786 |
| 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | -0.009684 |
| 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | -0.010778 |
| 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | -0.009684 |
| 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | -0.010779 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.013471 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.013187 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.013471 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.013187 |
| 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | 0.008071 |
| 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | -0.012884 |
| 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | -0.010021 |
| 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | -0.010020 |
| 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | -0.012884 |
| 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | 0.005463 |
| 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.006707 |
| 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.006707 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.014623 |
| 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.007835 |
| 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | 0.005463 |
| 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.010578 |
| 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.013306 |
| 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | -0.005715 |
| 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | -0.005715 |
| 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.010578 |
| 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.013306 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005376 |
| 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.013204 |
| 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.008536 |
| 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.009708 |
| 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.010959 |
| 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.011485 |
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.020989 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016749 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.016998 |
| 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.011392 |
| 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.006018 |
| 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.011484 |
| 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.013204 |
| 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.006019 |
| 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.016999 |
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.020988 |
| 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.009708 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005376 |
| 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.011392 |
| 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | -0.005958 |
| 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.007492 |
| 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | -0.005360 |
| 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | -0.005958 |
| 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.007492 |
| 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | -0.005360 |
| 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.010278 |
| 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.008500 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.014623 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.014048 |
| 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.007835 |
| 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.006773 |
| 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.015189 |
| 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006958 |
| 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.009366 |
| 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.010919 |
| 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | -0.007054 |
| 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | 0.009041 |
| 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.006956 |
| 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.007571 |
| 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | 0.022288 |
| 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.010230 |
| 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.010278 |
| 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.008500 |
| 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | 0.020431 |
| 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.011153 |
| 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.009189 |
| 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.015189 |
| 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006958 |
| 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.009366 |
| 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.010919 |
| 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | -0.007054 |
| 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | 0.009041 |
| 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.006956 |
| 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.007572 |
| 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | 0.020432 |
| 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.011154 |
| 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.009189 |
| 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.014048 |
| 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.006773 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | -0.008071 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | 0.022288 |
| 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.010230 |
| 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.008536 |
| 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.010959 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.005186
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -198.7836550238699829
Iter. 1: Coupled cluster CCSD energy : -198.7803653007183584
Iter. 2: Coupled cluster CCSD energy : -198.7848203696956375
Iter. 3: Coupled cluster CCSD energy : -198.7852623594699537
Iter. 4: Coupled cluster CCSD energy : -198.7852360808164462
Iter. 5: Coupled cluster CCSD energy : -198.7852523590740077
Iter. 6: Coupled cluster CCSD energy : -198.7852518337296885
Iter. 7: Coupled cluster CCSD energy : -198.7852515062491818
Iter. 8: Coupled cluster CCSD energy : -198.7852514763952456
Iter. 9: Coupled cluster CCSD energy : -198.7852514542114477
Iter. 10: Coupled cluster CCSD energy : -198.7852514521342187
CCSD energy converged to within 0.10D-07 is -198.785251452134
Final 2-norm of the CC vector function: 1.74152861D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2536794596
Total RSTAR energy: -198.7836550239
Total CCSD energy: -198.7852514521
+--------------------------------------------+
! 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: 54875
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 0.7731029374 21.0372010626
2 0.8487424916 23.0954580353
3 1.0533094309 28.6620076162
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.012148514765698
@@ 1 2 -197.936508960493967
@@ 1 3 -197.731942021233237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2442 %
Double Excitation Contribution : 2.7558 %
||T1||/||T2|| : 5.9403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.693736 |
| 7 7 | 1 1 | 128 | | -0.693736 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.033398 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.033398 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.048368 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.048368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197225
Printed all double excitations greater than 0.033201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8076 %
Double Excitation Contribution : 3.1924 %
||T1||/||T2|| : 5.5068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.679949 |
| 7 7 | 1 1 | 128 | | 0.679949 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.047150 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.070902 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.047150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5539 %
Double Excitation Contribution : 3.4461 %
||T1||/||T2|| : 5.2932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.947144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043783 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.048043 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.048043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037127
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
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 0.7359950056 20.0274428746
2 0.7585675561 20.6416732188
3 0.9967351038 27.1225418637
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.049256446512516
@@ 1 2 -198.026683896014390
@@ 1 3 -197.788516348384206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1927 %
Double Excitation Contribution (+/-): 0.3660 % / 0.4413 %
||T1||/||T2|| : 11.0847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.687910 |
| 7 7 | 1 1 | 128 | | 0.687910 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.031459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0687 %
Double Excitation Contribution (+/-): 0.2377 % / 0.6936 %
||T1||/||T2|| : 10.3142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.697574 |
| 7 7 | 1 1 | 128 | | 0.697574 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.037858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9514 %
Double Excitation Contribution (+/-): 0.3045 % / 0.7441 %
||T1||/||T2|| : 9.7141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.956721 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.024676 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.024676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020480
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.5121327350 13.9358406186
2 0.9319807745 25.3604869301
3 1.0794466574 29.3732377281
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.273118717134963
@@ 2 2 -197.853270677674288
@@ 2 3 -197.705804794754556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6683 %
Double Excitation Contribution : 3.3317 %
||T1||/||T2|| : 5.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.975428 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.055804 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.039453 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.044221 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.071048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4139 %
Double Excitation Contribution : 2.5861 %
||T1||/||T2|| : 6.1375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.757384 |
| 5 6 | 3 1 | 83 | | -0.596653 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.010503 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008285 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.012825 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.010359 |
| 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008073 |
| 8 1 7 1 | 8 24 1 1 | 116 24 | 2784 | 0.006551 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.010359 |
| 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008073 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.016056 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.028792 |
| 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011210 |
| 2 5 1 5 | 2 17 2 1 | 17 101 | 11617 | -0.006607 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.017760 |
| 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.015774 |
| 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008101 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.009945 |
| 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.009618 |
| 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011344 |
| 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008015 |
| 2 5 1 5 | 4 22 1 1 | 4 106 | 12184 | 0.006590 |
| 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007261 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.010574 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.008775 |
| 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.006998 |
| 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.008932 |
| 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007459 |
| 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.014229 |
| 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.009577 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.012575 |
| 1 5 2 5 | 27 18 1 1 | 57 102 | 11773 | 0.006522 |
| 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.010410 |
| 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008355 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.010310 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008175 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.012057 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.008640 |
| 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007024 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.010525 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.008921 |
| 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.008382 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.018808 |
| 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010382 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.023847 |
| 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.008699 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.011394 |
| 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007189 |
| 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.011878 |
| 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.017306 |
| 5 5 6 5 | 20 19 1 1 | 100 103 | 11932 | 0.006593 |
| 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.016890 |
| 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.012925 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.015735 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.011354 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.010778 |
| 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007024 |
| 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.010410 |
| 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008355 |
| 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.008159 |
| 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.006756 |
| 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007005 |
| 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019049 |
| 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007106 |
| 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.018797 |
| 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.015291 |
| 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.015690 |
| 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009643 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.011767 |
| 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.011631 |
| 5 5 2 1 | 1 11 1 2 | 31 39 | 30655 | 0.006481 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.016268 |
| 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.019318 |
| 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.014762 |
| 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.013859 |
| 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.012514 |
| 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.012376 |
| 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007218 |
| 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011407 |
| 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.021208 |
| 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007119 |
| 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.009917 |
| 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.015925 |
| 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.008966 |
| 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009086 |
| 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.012532 |
| 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.011408 |
| 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.009750 |
| 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.016650 |
| 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010224 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.012114 |
| 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007161 |
| 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.011853 |
| 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.014424 |
| 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011028 |
| 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.014642 |
| 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.007966 |
| 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.016374 |
| 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008442 |
| 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007504 |
| 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.009068 |
| 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.009063 |
| 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007261 |
| 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.007612 |
| 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010458 |
| 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.013559 |
| 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008546 |
| 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.007936 |
| 5 1 2 5 | 24 27 1 1 | 54 113 | 39262 | 0.006629 |
| 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.008490 |
| 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.007148 |
| 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.007707 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.017670 |
| 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.012608 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.008013 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.010606 |
| 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.007148 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.009667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.006432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1843 %
Double Excitation Contribution : 4.8157 %
||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 | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.800855 |
| 2 1 | 1 2 | 16 | | 0.489735 |
| 5 6 | 3 1 | 83 | | -0.196203 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.051594 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.069782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195125
Printed all double excitations greater than 0.043890
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.4937114332 13.4345714977
2 0.8747518123 23.8032076522
3 1.0467998081 28.4848717687
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.291540018932011
@@ 2 2 -197.910499639859722
@@ 2 3 -197.738451644050087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9518 %
Double Excitation Contribution (+/-): 0.2948 % / 0.7534 %
||T1||/||T2|| : 9.7162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.978386 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.023017 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.027918 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.032330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1991 %
Double Excitation Contribution (+/-): 0.1969 % / 0.6041 %
||T1||/||T2|| : 11.1289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.712387 |
| 5 6 | 3 1 | 83 | | -0.651788 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004839 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004505 |
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.004673 |
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006184 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004820 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.003815 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.004864 |
| 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004554 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.004864 |
| 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004554 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.006699 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.010656 |
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.003947 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.012025 |
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006384 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.004081 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.007092 |
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.004697 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.005878 |
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.004843 |
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.005789 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.004443 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.006900 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.004803 |
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.003934 |
| 1 5 2 5 | 1 17 1 1 | 31 101 | (-) 11631 | -0.003680 |
| 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004090 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.004136 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.006598 |
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.004889 |
| 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004587 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006300 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006009 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004434 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004317 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005261 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006192 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004411 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.004680 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.006696 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.004773 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004349 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.003893 |
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.003743 |
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.008492 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.005846 |
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.007613 |
| 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.003888 |
| 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.003974 |
| 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.003973 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.006816 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.004589 |
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005059 |
| 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005195 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.008172 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004371 |
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006175 |
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006443 |
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.004758 |
| 5 5 6 5 | 14 20 1 1 | 94 104 | (-) 12042 | -0.003780 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007003 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008090 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.003724 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.005825 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004290 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005459 |
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.004889 |
| 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004587 |
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004014 |
| 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.004540 |
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.005729 |
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006031 |
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.004725 |
| 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004355 |
| 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004057 |
| 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.003915 |
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.008564 |
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007451 |
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.009592 |
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.006900 |
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008117 |
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004360 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.004814 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006381 |
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008173 |
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004411 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.006687 |
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008216 |
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.006744 |
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.006726 |
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.005746 |
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.005842 |
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004026 |
| 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005324 |
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.013108 |
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006206 |
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009119 |
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.006822 |
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006202 |
| 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005396 |
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007311 |
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004501 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004456 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.005850 |
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007377 |
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.008733 |
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006285 |
| 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.003790 |
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007167 |
| 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.003796 |
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.007510 |
| 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004016 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.007350 |
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.009447 |
| 6 1 1 5 | 8 20 1 1 | 8 106 | (-) 38404 | 0.003680 |
| 6 1 1 5 | 1 22 1 1 | 1 108 | (-) 38629 | 0.003728 |
| 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.003862 |
| 6 1 1 5 | 1 22 2 1 | 16 108 | (-) 38644 | 0.003660 |
| 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004301 |
| 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.003732 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.004549 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.003798 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005048 |
| 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.005227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.003580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6636 %
Double Excitation Contribution (+/-): 0.3384 % / 0.9979 %
||T1||/||T2|| : 8.5925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.750046 |
| 2 1 | 1 2 | 16 | | 0.444000 |
| 5 6 | 3 1 | 83 | | -0.365728 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.028993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023120
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.5121327350 13.9358406186
2 0.9319807745 25.3604869301
3 1.0794466574 29.3732377281
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.273118717134935
@@ 3 2 -197.853270677674288
@@ 3 3 -197.705804794754670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6683 %
Double Excitation Contribution : 3.3317 %
||T1||/||T2|| : 5.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.975428 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.039453 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.044221 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.055804 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.071048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4139 %
Double Excitation Contribution : 2.5861 %
||T1||/||T2|| : 6.1375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.757384 |
| 5 7 | 3 1 | 91 | | -0.596653 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.010503 |
| 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008285 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.010359 |
| 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008073 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.012825 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.010359 |
| 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008073 |
| 5 1 7 1 | 28 24 1 1 | 116 24 | 2784 | 0.006551 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.010525 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.008775 |
| 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.006998 |
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.028792 |
| 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011210 |
| 3 5 1 5 | 8 27 1 1 | 8 111 | 12768 | -0.006607 |
| 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007459 |
| 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.012575 |
| 3 5 1 5 | 3 28 2 1 | 18 112 | 12894 | 0.006522 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.010574 |
| 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.014229 |
| 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.009577 |
| 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.008382 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.011394 |
| 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007189 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.018808 |
| 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.010410 |
| 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008355 |
| 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010382 |
| 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.011878 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.011354 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.016056 |
| 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.017306 |
| 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007024 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.023847 |
| 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.008699 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.017760 |
| 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.008932 |
| 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.015774 |
| 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008101 |
| 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.010410 |
| 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008355 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.012057 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.008640 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.010310 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008175 |
| 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007261 |
| 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007024 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.008921 |
| 7 6 5 6 | 11 1 1 1 | 76 113 | 13068 | 0.006593 |
| 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.015735 |
| 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.010778 |
| 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.016890 |
| 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.012925 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.009945 |
| 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.009618 |
| 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011344 |
| 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008015 |
| 5 6 7 6 | 23 3 1 1 | 111 115 | 13335 | 0.006590 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.008159 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.006756 |
| 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007005 |
| 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019049 |
| 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007106 |
| 7 5 1 1 | 15 21 1 2 | 15 49 | 31799 | 0.006481 |
| 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.013859 |
| 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.012514 |
| 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.012376 |
| 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007218 |
| 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.018797 |
| 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.015291 |
| 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.015690 |
| 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009643 |
| 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.011631 |
| 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011407 |
| 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.012532 |
| 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.011408 |
| 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.009750 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.016268 |
| 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.019318 |
| 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.014762 |
| 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.012114 |
| 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.021208 |
| 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007119 |
| 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.011853 |
| 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.009917 |
| 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.015925 |
| 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.008966 |
| 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009086 |
| 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007161 |
| 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.016650 |
| 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.014424 |
| 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011028 |
| 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010224 |
| 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.014642 |
| 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.007966 |
| 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.011767 |
| 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.016374 |
| 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008442 |
| 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007504 |
| 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.007148 |
| 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.009063 |
| 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.007148 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.008013 |
| 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.010606 |
| 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.009068 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.017670 |
| 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.012608 |
| 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010458 |
| 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.013559 |
| 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008546 |
| 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.007936 |
| 8 2 2 6 | 8 10 1 1 | 38 123 | 40406 | 0.006629 |
| 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.007707 |
| 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.008490 |
| 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.007612 |
| 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007261 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.009667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.006432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1843 %
Double Excitation Contribution : 4.8157 %
||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 | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.800855 |
| 3 1 | 1 2 | 16 | | 0.489735 |
| 5 7 | 3 1 | 91 | | -0.196203 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.051594 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.069782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195125
Printed all double excitations greater than 0.043890
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.4937114332 13.4345714977
2 0.8747518123 23.8032076522
3 1.0467998081 28.4848717687
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.291540018932011
@@ 3 2 -197.910499639859722
@@ 3 3 -197.738451644050173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9518 %
Double Excitation Contribution (+/-): 0.2948 % / 0.7534 %
||T1||/||T2|| : 9.7162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.978386 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.027918 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.032330 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.023017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1991 %
Double Excitation Contribution (+/-): 0.1969 % / 0.6041 %
||T1||/||T2|| : 11.1289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.712387 |
| 5 7 | 3 1 | 91 | | -0.651788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.004673 |
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004839 |
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006184 |
| 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004505 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.004864 |
| 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004554 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.003815 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004820 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.004864 |
| 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004554 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.004680 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.006696 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.004803 |
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.003934 |
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.012025 |
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006384 |
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.006598 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.004443 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.006900 |
| 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004090 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.003893 |
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.003743 |
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.008492 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.004589 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.005846 |
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.007613 |
| 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.003974 |
| 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.003973 |
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.004889 |
| 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004587 |
| 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.003888 |
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005059 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.003724 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.005825 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.010656 |
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.003947 |
| 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005195 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.006816 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.007092 |
| 5 5 7 5 | 20 26 1 1 | 108 110 | (-) 12752 | -0.003680 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.008172 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004371 |
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006175 |
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006443 |
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.004697 |
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.004889 |
| 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004587 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005261 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006192 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004411 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006300 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006009 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004434 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004317 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.004773 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004349 |
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008090 |
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005459 |
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.004758 |
| 8 6 6 6 | 5 2 1 1 | 85 114 | (-) 13193 | -0.003780 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.005878 |
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.004843 |
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.005789 |
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.005729 |
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006031 |
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.004725 |
| 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004355 |
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004014 |
| 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.004540 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.006699 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.003915 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.004081 |
| 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.004136 |
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.008564 |
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007003 |
| 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004057 |
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004290 |
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007451 |
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.006726 |
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.005746 |
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.005842 |
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.009592 |
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.006900 |
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008117 |
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004360 |
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008173 |
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004411 |
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004026 |
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.006822 |
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006202 |
| 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005396 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.006687 |
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008216 |
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.006744 |
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.005850 |
| 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005324 |
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007377 |
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.013108 |
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006206 |
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009119 |
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007311 |
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.008733 |
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006285 |
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004501 |
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007167 |
| 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.003796 |
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006381 |
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.007510 |
| 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004016 |
| 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.003790 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.004549 |
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005048 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.007350 |
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.009447 |
| 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004301 |
| 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.003732 |
| 1 2 7 6 | 19 2 1 1 | 108 115 | (-) 39548 | 0.003680 |
| 1 2 7 6 | 12 4 1 1 | 101 117 | (-) 39773 | 0.003660 |
| 1 2 7 6 | 27 4 1 1 | 116 117 | (-) 39788 | 0.003728 |
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004456 |
| 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004814 |
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.003798 |
| 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.005227 |
| 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.003862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.003580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6636 %
Double Excitation Contribution (+/-): 0.3384 % / 0.9979 %
||T1||/||T2|| : 8.5925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.750046 |
| 3 1 | 1 2 | 16 | | 0.444000 |
| 5 7 | 3 1 | 91 | | -0.365728 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.028993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023120
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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 0.7730362008 21.0353850683
2 0.7731020665 21.0371773649
3 1.1458782053 31.1809321031
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.012215251330872
@@ 4 2 -198.012149385639304
@@ 4 3 -197.639373246803160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9799 %
Double Excitation Contribution : 3.0201 %
||T1||/||T2|| : 5.6667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.692235 |
| 7 6 | 1 1 | 55 | | 0.692231 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.043415 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.043415 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.043415 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.043415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7132 %
Double Excitation Contribution : 3.2868 %
||T1||/||T2|| : 5.4245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.691839 |
| 7 6 | 1 1 | 55 | | 0.691840 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.050879 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.045595 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.050879 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.045595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5623 %
Double Excitation Contribution : 5.4377 %
||T1||/||T2|| : 4.1701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.684262 |
| 3 2 | 1 1 | 17 | | 0.684277 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.061184 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.049437 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.049436 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.061183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194486
Printed all double excitations greater than 0.046638
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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 0.7585706181 20.6417565389
2 0.7730086012 21.0346340448
3 1.1390406625 30.9948730978
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.026680834054986
@@ 4 2 -198.012242850934541
@@ 4 3 -197.646210789644954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0688 %
Double Excitation Contribution (+/-): 0.2376 % / 0.6936 %
||T1||/||T2|| : 10.3144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.697574 |
| 7 6 | 1 1 | 55 | | 0.697574 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.020569 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9775 %
Double Excitation Contribution (+/-): 0.2459 % / 0.7767 %
||T1||/||T2|| : 9.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.699397 |
| 7 6 | 1 1 | 55 | | 0.699397 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024341 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4452 %
Double Excitation Contribution (+/-): 0.3730 % / 1.1819 %
||T1||/||T2|| : 7.9571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.695710 |
| 3 2 | 1 1 | 17 | | 0.695713 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.025761 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.025761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024939
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
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 0.5765111766 15.6876671281
2 0.6028649845 16.4047907205
3 1.0089844913 27.4558646540
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.208740275524150
@@ 5 2 -198.182386467613384
@@ 5 3 -197.776266960857811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8814 %
Double Excitation Contribution : 3.1186 %
||T1||/||T2|| : 5.5737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.693985 |
| 3 7 | 1 1 | 129 | | 0.693985 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.045981 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.050920 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.045981 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.050920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6766 %
Double Excitation Contribution : 3.3234 %
||T1||/||T2|| : 5.3935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.693134 |
| 3 7 | 1 1 | 129 | | 0.693134 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.045567 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.049775 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.045567 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.049775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4019 %
Double Excitation Contribution : 3.5981 %
||T1||/||T2|| : 5.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.963781 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 2 2 | 55 31 | 4345 | -0.039413 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.051982 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.051982 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.057262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037937
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
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 0.5462881494 14.8652567225
2 0.5664354763 15.4134933745
3 0.9871494131 26.8617019513
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.238963302740046
@@ 5 2 -198.218815975879522
@@ 5 3 -197.798102039078543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1155 %
Double Excitation Contribution (+/-): 0.2856 % / 0.5990 %
||T1||/||T2|| : 10.5856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.697381 |
| 3 7 | 1 1 | 129 | | 0.697381 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.020947 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.020947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0355 %
Double Excitation Contribution (+/-): 0.2533 % / 0.7112 %
||T1||/||T2|| : 10.1331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.700667 |
| 3 7 | 1 1 | 129 | | -0.700667 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.021206 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.021206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8870 %
Double Excitation Contribution (+/-): 0.3409 % / 0.7720 %
||T1||/||T2|| : 9.4261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.964862 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.022008 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.026286 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.022008 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.026286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021099
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.5083628205 13.8332560272
2 0.6718624484 18.2823072191
3 1.0859380652 29.5498779211
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.276888631616032
@@ 6 2 -198.113389003753923
@@ 6 3 -197.699313386908273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7894 %
Double Excitation Contribution : 3.2106 %
||T1||/||T2|| : 5.4906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.964929 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065191 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.048581 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.038598 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.038802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6620 %
Double Excitation Contribution : 3.3380 %
||T1||/||T2|| : 5.3813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.962273 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.068256 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.053494 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.038988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196634
Printed all double excitations greater than 0.036540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6286 %
Double Excitation Contribution : 5.3714 %
||T1||/||T2|| : 4.1973
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 | 31 | | 0.958310 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 1 10 1 2 | 129 25 | 3561 | -0.047836 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.080002 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.051198 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.065827 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.054585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046353
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.4937848260 13.4365686170
2 0.6683875839 18.1877513458
3 1.0730570130 29.1993666611
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.291466626145422
@@ 6 2 -198.116863868265114
@@ 6 3 -197.712194439091235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0242 %
Double Excitation Contribution (+/-): 0.2688 % / 0.7070 %
||T1||/||T2|| : 10.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.978599 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029036 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.025074 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.020326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.2857 % / 0.7790 %
||T1||/||T2|| : 9.6395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.977496 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.032011 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.022337 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2254 %
Double Excitation Contribution (+/-): 0.4561 % / 1.3185 %
||T1||/||T2|| : 7.4398
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 | 31 | | 0.965867 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.039539 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.026665 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.033370 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.027309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026643
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.5083628205 13.8332560272
2 0.6718624484 18.2823072191
3 1.0859380652 29.5498779211
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.276888631616032
@@ 7 2 -198.113389003753923
@@ 7 3 -197.699313386908329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7894 %
Double Excitation Contribution : 3.2106 %
||T1||/||T2|| : 5.4906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.964929 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.038598 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065191 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.038802 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.048581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6620 %
Double Excitation Contribution : 3.3380 %
||T1||/||T2|| : 5.3813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.962273 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.053494 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.068256 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.038988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196634
Printed all double excitations greater than 0.036540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6286 %
Double Excitation Contribution : 5.3714 %
||T1||/||T2|| : 4.1973
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 | 39 | | 0.958310 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 9 10 1 2 | 137 25 | 3569 | -0.047836 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.051198 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.080002 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.054585 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.065827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046353
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.4937848260 13.4365686170
2 0.6683875839 18.1877513458
3 1.0730570130 29.1993666611
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.291466626145450
@@ 7 2 -198.116863868265114
@@ 7 3 -197.712194439091292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0242 %
Double Excitation Contribution (+/-): 0.2688 % / 0.7070 %
||T1||/||T2|| : 10.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.978599 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029036 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.020326 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.025074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.2857 % / 0.7790 %
||T1||/||T2|| : 9.6395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.977496 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.022337 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027401 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.032011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2254 %
Double Excitation Contribution (+/-): 0.4561 % / 1.3185 %
||T1||/||T2|| : 7.4398
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 | 39 | | 0.965867 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.026665 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.039539 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.027309 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.033370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026643
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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 0.5765112945 15.6876703363
2 0.5807146630 15.8020498114
3 1.3441954445 36.5774186929
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.208740157623993
@@ 8 2 -198.204536789127843
@@ 8 3 -197.441056007657380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8815 %
Double Excitation Contribution : 3.1185 %
||T1||/||T2|| : 5.5737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.693985 |
| 3 6 | 1 1 | 55 | | 0.693985 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045140 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.038687 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.045140 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.038687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0090 %
Double Excitation Contribution : 2.9910 %
||T1||/||T2|| : 5.6950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.694313 |
| 3 6 | 1 1 | 55 | | 0.694313 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.044818 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.037105 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044818 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.037105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196986
Printed all double excitations greater than 0.034589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6337 %
Double Excitation Contribution : 5.3663 %
||T1||/||T2|| : 4.1994
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 | 32 | | 0.685404 |
| 7 2 | 1 1 | 17 | | 0.685396 |
+-----------------------------------------------------------------------------+
| 1 7 5 6 | 23 13 1 1 | 109 67 | 9547 | -0.057288 |
| 1 6 5 7 | 11 7 1 1 | 97 76 | 10822 | -0.057289 |
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.048373 |
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.048373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194560
Printed all double excitations greater than 0.046331
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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 0.5664336013 15.4134423538
2 0.5817587535 15.8304609599
3 1.3366819563 36.3729662782
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.218817850857221
@@ 8 2 -198.203492698602730
@@ 8 3 -197.448569495878729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0355 %
Double Excitation Contribution (+/-): 0.2533 % / 0.7112 %
||T1||/||T2|| : 10.1329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.700667 |
| 3 6 | 1 1 | 55 | | 0.700667 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021653 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9769 %
Double Excitation Contribution (+/-): 0.2695 % / 0.7536 %
||T1||/||T2|| : 9.8356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.701347 |
| 3 6 | 1 1 | 55 | | 0.701347 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021769 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.021769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3381 %
Double Excitation Contribution (+/-): 0.3739 % / 1.2880 %
||T1||/||T2|| : 7.6923
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 | 32 | | 0.697741 |
| 7 2 | 1 1 | 17 | | 0.697742 |
+-----------------------------------------------------------------------------+
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.029734 |
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.029734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025783
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -198.7852514521342187
Iter. 1: Coupled cluster CC3 energy : -198.7979518078363981
Iter. 2: Coupled cluster CC3 energy : -198.7977154678279987
Iter. 3: Coupled cluster CC3 energy : -198.7978425618498477
Iter. 4: Coupled cluster CC3 energy : -198.7978701134878463
Iter. 5: Coupled cluster CC3 energy : -198.7978659948667826
Iter. 6: Coupled cluster CC3 energy : -198.7978659268443096
Iter. 7: Coupled cluster CC3 energy : -198.7978660530941966
Iter. 8: Coupled cluster CC3 energy : -198.7978660374456865
Iter. 9: Coupled cluster CC3 energy : -198.7978660371927333
CC3 energy converged to within 0.10D-07 is -198.797866037193
Final 2-norm of the CC vector function: 8.79780432D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2536794596
Total RSTAR energy: -198.7852514521
Total CC3 energy: -198.7978660372
+--------------------------------------------+
! 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: 54875
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= 1.053309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7750559108 21.0903441735
2 0.8497712618 23.1234522942
3 1.0520911388 28.6288562019
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.022810126372917
@@ 1 2 -197.948094775435919
@@ 1 3 -197.745774898389186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5236 %
Double Excitation Contribution : 3.4764 %
||T1||/||T2|| : 5.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.691109 |
| 7 7 | 1 1 | 128 | | -0.691109 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038384 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038384 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059411 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.059411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196493
Printed all double excitations greater than 0.037290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6299 %
Double Excitation Contribution : 4.3701 %
||T1||/||T2|| : 4.6779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.675785 |
| 7 7 | 1 1 | 128 | | 0.675785 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059925 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.094857 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.059925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8317 %
Double Excitation Contribution : 5.1683 %
||T1||/||T2|| : 4.2835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.938573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049323 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.063340 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.063340 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.059822 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.059822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045468
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= 1.052091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775053 21.090260
2 0.849766 23.123318
3 1.052089 28.628787
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.745777445425261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5236 %
Double Excitation Contribution : 3.4764 %
||T1||/||T2|| : 5.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.691109 |
| 7 7 | 1 1 | 128 | | -0.691109 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038384 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038384 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059411 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.059411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196493
Printed all double excitations greater than 0.037290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6299 %
Double Excitation Contribution : 4.3701 %
||T1||/||T2|| : 4.6779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.675786 |
| 7 7 | 1 1 | 128 | | 0.675786 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059925 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.094857 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.059925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195581
Printed all double excitations greater than 0.041810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8317 %
Double Excitation Contribution : 5.1683 %
||T1||/||T2|| : 4.2835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.938573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049323 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.063340 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.063340 |
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.059822 |
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.059822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045468
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= 0.849766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774788 21.083041
2 0.849336 23.111614
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= 0.849336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774787 21.083014
2 0.849335 23.111572
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.948531353989608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5678 %
Double Excitation Contribution : 3.4322 %
||T1||/||T2|| : 5.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.691271 |
| 7 7 | 1 1 | 128 | | -0.691271 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038068 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038068 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.058655 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.058655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.037053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7142 %
Double Excitation Contribution : 4.2858 %
||T1||/||T2|| : 4.7258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.676183 |
| 7 7 | 1 1 | 128 | | 0.676183 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.058987 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.092979 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.058987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041404
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774697 21.080583
Converged root to diff. 0.000089 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.023168832424290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5825 %
Double Excitation Contribution : 3.4175 %
||T1||/||T2|| : 5.3161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.691325 |
| 7 7 | 1 1 | 128 | | -0.691325 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.037963 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.037963 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.058408 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.058408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036973
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
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= 0.996735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7395888818 20.1252372209
2 0.7612808654 20.7155061190
3 0.9977308239 27.1496367868
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.058277155363527
@@ 1 2 -198.036585171832627
@@ 1 3 -197.800135213308863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9714 %
Double Excitation Contribution (+/-): 0.5013 % / 0.5273 %
||T1||/||T2|| : 9.8090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.687285 |
| 7 7 | 1 1 | 128 | | 0.687285 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.040690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8021 %
Double Excitation Contribution (+/-): 0.2992 % / 0.8987 %
||T1||/||T2|| : 9.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.696593 |
| 7 7 | 1 1 | 128 | | 0.696593 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.048151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6102 %
Double Excitation Contribution (+/-): 0.4168 % / 0.9730 %
||T1||/||T2|| : 8.4234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.955868 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.031531 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.031531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023578
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= 0.997731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739592 20.125329
2 0.761284 20.715600
3 0.997734 27.149731
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.800131761277271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9714 %
Double Excitation Contribution (+/-): 0.5013 % / 0.5273 %
||T1||/||T2|| : 9.8090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.687285 |
| 7 7 | 1 1 | 128 | | 0.687285 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.040690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8021 %
Double Excitation Contribution (+/-): 0.2992 % / 0.8987 %
||T1||/||T2|| : 9.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.696593 |
| 7 7 | 1 1 | 128 | | 0.696593 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.048151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6102 %
Double Excitation Contribution (+/-): 0.4168 % / 0.9730 %
||T1||/||T2|| : 8.4234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.955868 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.031531 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.031531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023578
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= 0.761284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739180 20.114099
2 0.760920 20.705697
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= 0.760920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739178 20.114070
2 0.760919 20.705667
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.036946747975747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9869 %
Double Excitation Contribution (+/-): 0.4907 % / 0.5224 %
||T1||/||T2|| : 9.8848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.687342 |
| 7 7 | 1 1 | 128 | | 0.687342 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8209 %
Double Excitation Contribution (+/-): 0.2953 % / 0.8838 %
||T1||/||T2|| : 9.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.696664 |
| 7 7 | 1 1 | 128 | | 0.696664 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.047327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021718
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.739178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739149 20.113280
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.058716569771661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9882 %
Double Excitation Contribution (+/-): 0.4899 % / 0.5219 %
||T1||/||T2|| : 9.8912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.687347 |
| 7 7 | 1 1 | 128 | | 0.687347 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020117
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 1.079447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5145148574 14.0006614674
2 0.9316528855 25.3515646180
3 1.0754909748 29.2655981290
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.283351179758796
@@ 2 2 -197.866213151679801
@@ 2 3 -197.722375062415125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4231 %
Double Excitation Contribution : 4.5769 %
||T1||/||T2|| : 4.5660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.968930 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.045497 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.076340 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048082 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051984 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.092207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8499 %
Double Excitation Contribution : 3.1501 %
||T1||/||T2|| : 5.5448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.752751 |
| 5 6 | 3 1 | 83 | | -0.597994 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008746 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.015236 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.007777 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.011174 |
| 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008700 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.011174 |
| 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008700 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.007885 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.024716 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.034118 |
| 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011717 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.022066 |
| 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.017002 |
| 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008961 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.010802 |
| 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.010565 |
| 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011852 |
| 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008738 |
| 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007376 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.013502 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.010784 |
| 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.007406 |
| 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.009496 |
| 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007692 |
| 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.017057 |
| 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.010117 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.015126 |
| 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.011134 |
| 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008927 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.011315 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008493 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.013286 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.009021 |
| 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007131 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.013816 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.009576 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.008082 |
| 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.009418 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.021497 |
| 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010638 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.034283 |
| 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.009679 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.013493 |
| 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007457 |
| 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.013589 |
| 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.018609 |
| 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.018475 |
| 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.013556 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.017457 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.012978 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.011394 |
| 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007131 |
| 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.011134 |
| 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008927 |
| 4 7 1 5 | 3 11 1 1 | 3 76 | 22775 | 0.007176 |
| 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.010715 |
| 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.007444 |
| 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007401 |
| 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019966 |
| 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007383 |
| 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.021074 |
| 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.016563 |
| 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.016371 |
| 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009847 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.012525 |
| 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.012537 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.017399 |
| 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.020800 |
| 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.015516 |
| 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.015940 |
| 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.013660 |
| 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.013058 |
| 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007388 |
| 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011932 |
| 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.022076 |
| 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007446 |
| 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.010957 |
| 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.017097 |
| 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.009562 |
| 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009528 |
| 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.013923 |
| 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.012374 |
| 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.010415 |
| 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.017778 |
| 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010481 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.013235 |
| 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007413 |
| 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.012732 |
| 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.015797 |
| 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011878 |
| 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.016000 |
| 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.008269 |
| 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.017417 |
| 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008752 |
| 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007962 |
| 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.010802 |
| 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.013407 |
| 6 1 1 5 | 8 17 2 1 | 23 103 | 38071 | -0.009532 |
| 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007662 |
| 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.008102 |
| 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010998 |
| 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.014226 |
| 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008717 |
| 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.008200 |
| 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.009152 |
| 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.008002 |
| 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.008415 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.025708 |
| 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.014697 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.011431 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.012577 |
| 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.008002 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.015030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.007099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5140 %
Double Excitation Contribution : 8.4860 %
||T1||/||T2|| : 3.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.836122 |
| 2 1 | 1 2 | 16 | | 0.386554 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.068785 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.126838 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.119359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191326
Printed all double excitations greater than 0.058261
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= 1.075491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514506 14.000432
2 0.931653 25.351571
3 1.075499 29.265804
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.722367508491232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4251 %
Double Excitation Contribution : 4.5749 %
||T1||/||T2|| : 4.5671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.968941 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.045480 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.076309 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048070 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051974 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.092176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195372
Printed all double excitations greater than 0.042778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8500 %
Double Excitation Contribution : 3.1500 %
||T1||/||T2|| : 5.5449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.752751 |
| 5 6 | 3 1 | 83 | | -0.597994 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008746 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.015236 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.007777 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.011174 |
| 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008700 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.011174 |
| 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008700 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.007880 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.024707 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.034117 |
| 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011717 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.022065 |
| 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.017002 |
| 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008961 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.010802 |
| 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.010565 |
| 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011852 |
| 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008738 |
| 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007376 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.013499 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.010784 |
| 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.007406 |
| 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.009496 |
| 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007693 |
| 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.017058 |
| 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.010117 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.015127 |
| 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.011134 |
| 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008927 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.011315 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008494 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.013286 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.009021 |
| 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007131 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.013813 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.009576 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.008078 |
| 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.009418 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.021497 |
| 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010638 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.034274 |
| 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.009678 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.013492 |
| 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007457 |
| 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.013590 |
| 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.018609 |
| 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.018475 |
| 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.013557 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.017458 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.012978 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.011394 |
| 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007131 |
| 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.011134 |
| 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008927 |
| 4 7 1 5 | 3 11 1 1 | 3 76 | 22775 | 0.007176 |
| 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.010714 |
| 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.007444 |
| 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007401 |
| 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019966 |
| 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007383 |
| 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.021074 |
| 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.016563 |
| 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.016370 |
| 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009847 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.012526 |
| 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.012537 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.017399 |
| 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.020800 |
| 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.015516 |
| 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.015941 |
| 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.013660 |
| 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.013058 |
| 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007388 |
| 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011932 |
| 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.022076 |
| 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007446 |
| 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.010957 |
| 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.017097 |
| 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.009562 |
| 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009528 |
| 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.013924 |
| 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.012374 |
| 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.010415 |
| 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.017778 |
| 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010481 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.013236 |
| 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007413 |
| 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.012733 |
| 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.015797 |
| 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011878 |
| 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.016000 |
| 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.008269 |
| 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.017417 |
| 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008753 |
| 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007962 |
| 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.010801 |
| 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.013407 |
| 6 1 1 5 | 8 17 2 1 | 23 103 | 38071 | -0.009533 |
| 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007662 |
| 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.008102 |
| 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010998 |
| 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.014227 |
| 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008717 |
| 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.008200 |
| 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.009152 |
| 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.008002 |
| 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.008415 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.025706 |
| 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.014696 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.011428 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.012577 |
| 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.008002 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.015030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.007099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5239 %
Double Excitation Contribution : 8.4761 %
||T1||/||T2|| : 3.2860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.836145 |
| 2 1 | 1 2 | 16 | | 0.386584 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.068762 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.126686 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.119174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191336
Printed all double excitations greater than 0.058227
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= 0.931653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514190 13.991817
2 0.931700 25.352846
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.866166076220225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4949 %
Double Excitation Contribution : 4.5051 %
||T1||/||T2|| : 4.6040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.969309 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.044970 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.075038 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.047616 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051611 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.090931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8750 %
Double Excitation Contribution : 3.1250 %
||T1||/||T2|| : 5.5677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.753144 |
| 5 6 | 3 1 | 83 | | -0.597708 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011112 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008734 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.015136 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.007713 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.011158 |
| 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008685 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.011158 |
| 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008685 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.007737 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.024102 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.033892 |
| 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011718 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.021854 |
| 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.016984 |
| 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008941 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.010777 |
| 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.010535 |
| 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011842 |
| 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008718 |
| 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007374 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.013337 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.010694 |
| 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.007405 |
| 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.009491 |
| 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007690 |
| 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.016967 |
| 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.010113 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.015046 |
| 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.011121 |
| 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008913 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.011283 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008488 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.013250 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.009014 |
| 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007133 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.013631 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.009556 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.007976 |
| 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.009382 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.021392 |
| 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010641 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.033616 |
| 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.009641 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.013398 |
| 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007458 |
| 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.013529 |
| 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.018586 |
| 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.018432 |
| 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.013544 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.017412 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.012940 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.011382 |
| 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007133 |
| 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.011121 |
| 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008913 |
| 4 7 1 5 | 3 11 1 1 | 3 76 | 22775 | 0.007135 |
| 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.010614 |
| 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.007440 |
| 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007394 |
| 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019956 |
| 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007382 |
| 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.021001 |
| 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.016535 |
| 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.016365 |
| 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009850 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.012505 |
| 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.012510 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.017379 |
| 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.020779 |
| 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.015511 |
| 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.015868 |
| 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.013635 |
| 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.013049 |
| 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007391 |
| 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011924 |
| 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.022056 |
| 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007440 |
| 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.010932 |
| 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.017069 |
| 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.009550 |
| 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009518 |
| 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.013888 |
| 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.012351 |
| 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.010401 |
| 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.017748 |
| 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010480 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.013203 |
| 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007412 |
| 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.012714 |
| 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.015769 |
| 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011860 |
| 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.015960 |
| 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.008266 |
| 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.017387 |
| 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008746 |
| 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007954 |
| 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.010745 |
| 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.013135 |
| 6 1 1 5 | 8 17 2 1 | 23 103 | 38071 | -0.009308 |
| 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007658 |
| 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.008094 |
| 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010988 |
| 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.014216 |
| 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008715 |
| 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.008195 |
| 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.009138 |
| 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.007982 |
| 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.008400 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.025246 |
| 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.014630 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.011235 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.012514 |
| 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.007982 |
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.014714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.007071
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513476 13.972380
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513474 13.972336
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.284392108626292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6567 %
Double Excitation Contribution : 4.3433 %
||T1||/||T2|| : 4.6930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.970166 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.043782 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.072117 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046546 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050737 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.088039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041681
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 1.046800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4968025983 13.5186863799
2 0.8745371464 23.7973662957
3 1.0436286097 28.3985790706
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.301063438853646
@@ 2 2 -197.923328890823058
@@ 2 3 -197.754237427508059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5459 %
Double Excitation Contribution (+/-): 0.4163 % / 1.0377 %
||T1||/||T2|| : 8.2325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.976075 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.032437 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.037859 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.042431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0237 %
Double Excitation Contribution (+/-): 0.2405 % / 0.7358 %
||T1||/||T2|| : 10.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.708570 |
| 5 6 | 3 1 | 83 | | -0.654696 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004763 |
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005284 |
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006773 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.006009 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.004565 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005234 |
| 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004895 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005234 |
| 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004895 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.004609 |
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004476 |
| 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.003987 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.010974 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016160 |
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.004436 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.014381 |
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006784 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.005170 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008520 |
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.005316 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.006361 |
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.005303 |
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.006046 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.005675 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.008867 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005986 |
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004106 |
| 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004757 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.005162 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.008102 |
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.005222 |
| 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004895 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006893 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006486 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004718 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004456 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005797 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006802 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004601 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.006304 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.008745 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005208 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004721 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.005091 |
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004147 |
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009600 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006688 |
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.008204 |
| 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.004008 |
| 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.004386 |
| 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.004178 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.010357 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004067 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005326 |
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005722 |
| 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005379 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.009171 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004912 |
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006674 |
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006845 |
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.005089 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007847 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008972 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.004233 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006651 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004546 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005766 |
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005222 |
| 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004895 |
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004696 |
| 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.005042 |
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006242 |
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006556 |
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005037 |
| 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004683 |
| 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004411 |
| 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.005721 |
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.010477 |
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007742 |
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.010894 |
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007438 |
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008538 |
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004450 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.005160 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006799 |
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008680 |
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004567 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007274 |
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008928 |
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.007071 |
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.007669 |
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006279 |
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006148 |
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004197 |
| 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005467 |
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.014742 |
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006682 |
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009713 |
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.007564 |
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006758 |
| 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005759 |
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007835 |
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004644 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004917 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006361 |
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.008016 |
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.009638 |
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006769 |
| 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.004178 |
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007775 |
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.008023 |
| 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004210 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008682 |
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.011170 |
| 6 1 1 5 | 8 17 2 1 | 23 103 | (-) 38071 | 0.005205 |
| 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004118 |
| 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004557 |
| 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.004069 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.006719 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004598 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.006005 |
| 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.006014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.003952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0813 %
Double Excitation Contribution (+/-): 0.7009 % / 2.2178 %
||T1||/||T2|| : 5.7673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.786972 |
| 2 1 | 1 2 | 16 | | 0.382829 |
| 5 6 | 3 1 | 83 | | -0.343970 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.077849 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.050229 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.055822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034169
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= 1.043629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496785 13.518213
2 0.874535 23.797311
3 1.043620 28.398333
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.754246454243230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5459 %
Double Excitation Contribution (+/-): 0.4163 % / 1.0377 %
||T1||/||T2|| : 8.2324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.976076 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.032438 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.037859 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.042431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0237 %
Double Excitation Contribution (+/-): 0.2405 % / 0.7358 %
||T1||/||T2|| : 10.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.708571 |
| 5 6 | 3 1 | 83 | | -0.654696 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004763 |
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005284 |
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006773 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.006009 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.004565 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005234 |
| 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004895 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005234 |
| 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004895 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.004609 |
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004476 |
| 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.003987 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.010974 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016159 |
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.004436 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.014381 |
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006784 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.005170 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008520 |
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.005316 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.006361 |
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.005303 |
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.006046 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.005675 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.008866 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005986 |
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004106 |
| 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004757 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.005162 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.008102 |
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.005222 |
| 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004895 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006893 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006486 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004718 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004456 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005797 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006802 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004601 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.006304 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.008745 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005208 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004721 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.005091 |
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004147 |
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009600 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006688 |
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.008204 |
| 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.004008 |
| 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.004386 |
| 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.004178 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.010356 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004067 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005326 |
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005722 |
| 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005379 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.009171 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004912 |
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006674 |
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006845 |
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.005089 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007847 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008972 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.004233 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006651 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004546 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005766 |
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005222 |
| 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004895 |
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004696 |
| 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.005042 |
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006242 |
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006556 |
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005037 |
| 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004683 |
| 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004411 |
| 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.005721 |
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.010477 |
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007742 |
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.010894 |
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007438 |
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008538 |
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004450 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.005160 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006799 |
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008681 |
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004567 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007274 |
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008928 |
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.007071 |
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.007669 |
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006278 |
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006148 |
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004197 |
| 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005467 |
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.014742 |
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006682 |
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009713 |
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.007564 |
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006758 |
| 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005759 |
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007835 |
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004644 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004917 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006361 |
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.008016 |
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.009638 |
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006769 |
| 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.004178 |
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007775 |
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.008023 |
| 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004210 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008682 |
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.011170 |
| 6 1 1 5 | 8 17 2 1 | 23 103 | (-) 38071 | 0.005205 |
| 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004118 |
| 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004557 |
| 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.004069 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.006719 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004598 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.006005 |
| 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.006014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.003952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0813 %
Double Excitation Contribution (+/-): 0.7009 % / 2.2178 %
||T1||/||T2|| : 5.7673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.786972 |
| 2 1 | 1 2 | 16 | | 0.382829 |
| 5 6 | 3 1 | 83 | | -0.343975 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.077849 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.050229 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.055822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034168
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= 0.874535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496407 13.507913
2 0.874596 23.798959
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.923270349120628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5728 %
Double Excitation Contribution (+/-): 0.4081 % / 1.0190 %
||T1||/||T2|| : 8.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.976243 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.031734 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.037153 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.041730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0323 %
Double Excitation Contribution (+/-): 0.2383 % / 0.7294 %
||T1||/||T2|| : 10.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.708904 |
| 5 6 | 3 1 | 83 | | -0.654439 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005114 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004757 |
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005262 |
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006755 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.005946 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.004525 |
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005226 |
| 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004887 |
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005226 |
| 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004887 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.004505 |
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004406 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.010609 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.015735 |
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.004413 |
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.014263 |
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006774 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.005094 |
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008440 |
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.005299 |
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.006346 |
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.005288 |
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.006040 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.005601 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.008743 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005927 |
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004103 |
| 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004734 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.005120 |
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.008040 |
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.005215 |
| 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004888 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006876 |
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006472 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004712 |
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004453 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005781 |
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006784 |
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004597 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.006197 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.008618 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005195 |
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004708 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.005020 |
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004141 |
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009562 |
| 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006645 |
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.008191 |
| 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.004006 |
| 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.004376 |
| 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.004175 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.010058 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004030 |
| 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005286 |
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005693 |
| 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005379 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.009145 |
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004902 |
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006662 |
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006840 |
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.005079 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007823 |
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008948 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.004222 |
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006630 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004540 |
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005759 |
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005215 |
| 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004888 |
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004665 |
| 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.005026 |
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006228 |
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006543 |
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005030 |
| 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004677 |
| 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004402 |
| 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.005607 |
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.010401 |
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007739 |
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.010848 |
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007424 |
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008530 |
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004450 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.005148 |
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006786 |
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008667 |
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004567 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007260 |
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008914 |
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.007068 |
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.007633 |
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006264 |
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006143 |
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004191 |
| 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005465 |
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.014692 |
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006670 |
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009700 |
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.007542 |
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006744 |
| 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005752 |
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007819 |
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004643 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004901 |
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006344 |
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.008000 |
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.009617 |
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006759 |
| 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.004171 |
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007756 |
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.008006 |
| 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004206 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008633 |
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.011111 |
| 6 1 1 5 | 8 17 2 1 | 23 103 | (-) 38071 | 0.005065 |
| 6 1 1 5 | 1 22 1 1 | 1 108 | (-) 38629 | 0.003937 |
| 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004112 |
| 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004552 |
| 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.004060 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.006566 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004568 |
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005969 |
| 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.005988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.003935
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495716 13.489130
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495714 13.489059
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.302152236159969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6201 %
Double Excitation Contribution (+/-): 0.3939 % / 0.9860 %
||T1||/||T2|| : 8.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.976547 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.030513 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.035913 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.040489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023493
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 1.079447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5145148574 14.0006614674
2 0.9316528855 25.3515646180
3 1.0754909748 29.2655981290
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.283351179758824
@@ 3 2 -197.866213151679830
@@ 3 3 -197.722375062415068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4231 %
Double Excitation Contribution : 4.5769 %
||T1||/||T2|| : 4.5660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.968930 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048082 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051984 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.076340 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.045497 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.092207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8499 %
Double Excitation Contribution : 3.1501 %
||T1||/||T2|| : 5.5448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.752751 |
| 5 7 | 3 1 | 91 | | -0.597994 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 |
| 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008746 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.011174 |
| 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008700 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.007777 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.015236 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.011174 |
| 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008700 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.013816 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.010784 |
| 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.007406 |
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.034118 |
| 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011717 |
| 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007692 |
| 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.015126 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.013502 |
| 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.017057 |
| 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.010117 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.008082 |
| 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.009418 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.013493 |
| 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007457 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.021497 |
| 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.011134 |
| 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008927 |
| 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010638 |
| 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.013589 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.012978 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.024716 |
| 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.018609 |
| 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007131 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.007885 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.034283 |
| 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.009679 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.022066 |
| 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.009496 |
| 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.017002 |
| 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008961 |
| 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.011134 |
| 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008927 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.013286 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.009021 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.011315 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008493 |
| 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007376 |
| 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007131 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.009576 |
| 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.017457 |
| 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.011394 |
| 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.018475 |
| 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.013556 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.010802 |
| 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.010565 |
| 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011852 |
| 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008738 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.010715 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.007444 |
| 7 5 6 6 | 1 16 1 1 | 55 96 | 24507 | 0.007176 |
| 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007401 |
| 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019966 |
| 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007383 |
| 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.015940 |
| 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.013660 |
| 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.013058 |
| 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007388 |
| 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.021074 |
| 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.016563 |
| 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.016371 |
| 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009847 |
| 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.012537 |
| 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011932 |
| 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.013923 |
| 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.012374 |
| 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.010415 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.017399 |
| 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.020800 |
| 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.015516 |
| 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.013235 |
| 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.022076 |
| 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007446 |
| 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.012732 |
| 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.010957 |
| 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.017097 |
| 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.009562 |
| 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009528 |
| 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007413 |
| 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.017778 |
| 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.015797 |
| 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011878 |
| 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010481 |
| 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.016000 |
| 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.008269 |
| 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.012525 |
| 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.017417 |
| 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008752 |
| 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007962 |
| 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.008002 |
| 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.013407 |
| 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.008002 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.011431 |
| 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.012577 |
| 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.010802 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.025708 |
| 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.014697 |
| 1 1 7 5 | 19 26 1 1 | 108 112 | 39200 | -0.009532 |
| 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010998 |
| 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.014226 |
| 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008717 |
| 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.008200 |
| 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.008415 |
| 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.009152 |
| 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.008102 |
| 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007662 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.015030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.007099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5140 %
Double Excitation Contribution : 8.4860 %
||T1||/||T2|| : 3.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.836122 |
| 3 1 | 1 2 | 16 | | 0.386554 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.068785 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.119359 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.126838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191326
Printed all double excitations greater than 0.058261
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= 1.075491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514506 14.000432
2 0.931653 25.351571
3 1.075499 29.265804
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.722367508491175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4251 %
Double Excitation Contribution : 4.5749 %
||T1||/||T2|| : 4.5671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.968941 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048070 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051974 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.076309 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.045480 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.092176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195372
Printed all double excitations greater than 0.042778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8500 %
Double Excitation Contribution : 3.1500 %
||T1||/||T2|| : 5.5449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.752751 |
| 5 7 | 3 1 | 91 | | -0.597994 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 |
| 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008746 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.011174 |
| 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008700 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.007777 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.015236 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.011174 |
| 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008700 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.013813 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.010784 |
| 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.007406 |
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.034117 |
| 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011717 |
| 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007693 |
| 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.015127 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.013499 |
| 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.017058 |
| 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.010117 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.008078 |
| 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.009418 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.013492 |
| 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007457 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.021497 |
| 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.011134 |
| 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008927 |
| 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010638 |
| 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.013590 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.012978 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.024707 |
| 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.018609 |
| 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007131 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.007880 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.034274 |
| 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.009678 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.022065 |
| 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.009496 |
| 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.017002 |
| 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008961 |
| 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.011134 |
| 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008927 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.013286 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.009021 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.011315 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008494 |
| 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007376 |
| 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007131 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.009576 |
| 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.017458 |
| 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.011394 |
| 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.018475 |
| 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.013557 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.010802 |
| 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.010565 |
| 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011852 |
| 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008738 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.010714 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.007444 |
| 7 5 6 6 | 1 16 1 1 | 55 96 | 24507 | 0.007176 |
| 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007401 |
| 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019966 |
| 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007383 |
| 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.015941 |
| 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.013660 |
| 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.013058 |
| 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007388 |
| 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.021074 |
| 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.016563 |
| 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.016370 |
| 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009847 |
| 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.012537 |
| 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011932 |
| 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.013924 |
| 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.012374 |
| 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.010415 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.017399 |
| 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.020800 |
| 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.015516 |
| 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.013236 |
| 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.022076 |
| 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007446 |
| 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.012733 |
| 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.010957 |
| 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.017097 |
| 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.009562 |
| 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009528 |
| 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007413 |
| 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.017778 |
| 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.015797 |
| 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011878 |
| 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010481 |
| 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.016000 |
| 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.008269 |
| 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.012526 |
| 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.017417 |
| 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008753 |
| 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007962 |
| 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.008002 |
| 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.013407 |
| 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.008002 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.011428 |
| 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.012577 |
| 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.010801 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.025706 |
| 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.014696 |
| 1 1 7 5 | 19 26 1 1 | 108 112 | 39200 | -0.009533 |
| 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010998 |
| 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.014227 |
| 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008717 |
| 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.008200 |
| 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.008415 |
| 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.009152 |
| 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.008102 |
| 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007662 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.015030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.007099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5239 %
Double Excitation Contribution : 8.4761 %
||T1||/||T2|| : 3.2860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.836145 |
| 3 1 | 1 2 | 16 | | 0.386584 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.068762 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.119174 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.126686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191336
Printed all double excitations greater than 0.058227
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= 0.931653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514190 13.991817
2 0.931700 25.352846
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.866166076220253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4949 %
Double Excitation Contribution : 4.5051 %
||T1||/||T2|| : 4.6040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.969309 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.047616 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051611 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.075038 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.044970 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.090931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8750 %
Double Excitation Contribution : 3.1250 %
||T1||/||T2|| : 5.5677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.753144 |
| 5 7 | 3 1 | 91 | | -0.597708 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011112 |
| 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008734 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.011158 |
| 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008685 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.007713 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.015136 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.011158 |
| 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008685 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.013631 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.010694 |
| 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.007405 |
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.033892 |
| 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011718 |
| 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007690 |
| 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.015046 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.013337 |
| 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.016967 |
| 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.010113 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.007976 |
| 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.009382 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.013398 |
| 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007458 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.021392 |
| 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.011121 |
| 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008913 |
| 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010641 |
| 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.013529 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.012940 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.024102 |
| 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.018586 |
| 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007133 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.007737 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.033616 |
| 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.009641 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.021854 |
| 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.009491 |
| 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.016984 |
| 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008941 |
| 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.011121 |
| 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008913 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.013250 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.009014 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.011283 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008488 |
| 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007374 |
| 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007133 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.009556 |
| 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.017412 |
| 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.011382 |
| 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.018432 |
| 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.013544 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.010777 |
| 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.010535 |
| 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011842 |
| 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008718 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.010614 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.007440 |
| 7 5 6 6 | 1 16 1 1 | 55 96 | 24507 | 0.007135 |
| 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007394 |
| 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019956 |
| 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007382 |
| 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.015868 |
| 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.013635 |
| 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.013049 |
| 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007391 |
| 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.021001 |
| 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.016535 |
| 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.016365 |
| 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009850 |
| 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.012510 |
| 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011924 |
| 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.013888 |
| 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.012351 |
| 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.010401 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.017379 |
| 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.020779 |
| 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.015511 |
| 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.013203 |
| 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.022056 |
| 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007440 |
| 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.012714 |
| 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.010932 |
| 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.017069 |
| 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.009550 |
| 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009518 |
| 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007412 |
| 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.017748 |
| 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.015769 |
| 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011860 |
| 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010480 |
| 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.015960 |
| 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.008266 |
| 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.012505 |
| 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.017387 |
| 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008746 |
| 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007954 |
| 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.007982 |
| 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.013135 |
| 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.007982 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.011235 |
| 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.012514 |
| 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.010745 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.025246 |
| 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.014630 |
| 1 1 7 5 | 19 26 1 1 | 108 112 | 39200 | -0.009308 |
| 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010988 |
| 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.014216 |
| 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008715 |
| 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.008195 |
| 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.008400 |
| 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.009138 |
| 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.008094 |
| 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007658 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.014714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.007071
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513476 13.972380
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513474 13.972336
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.284392108626321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6567 %
Double Excitation Contribution : 4.3433 %
||T1||/||T2|| : 4.6930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.970166 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046546 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050737 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.072117 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.043782 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.088039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041681
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 1.046800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4968025983 13.5186863799
2 0.8745371464 23.7973662957
3 1.0436286097 28.3985790706
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.301063438853674
@@ 3 2 -197.923328890823086
@@ 3 3 -197.754237427508031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5459 %
Double Excitation Contribution (+/-): 0.4163 % / 1.0377 %
||T1||/||T2|| : 8.2325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.976075 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.037859 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.042431 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.032437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0237 %
Double Excitation Contribution (+/-): 0.2405 % / 0.7358 %
||T1||/||T2|| : 10.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.708570 |
| 5 7 | 3 1 | 91 | | -0.654696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005284 |
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 |
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006773 |
| 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004763 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005234 |
| 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004895 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.004565 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.006009 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005234 |
| 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004895 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.006304 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.008745 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005986 |
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004106 |
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.014381 |
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006784 |
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.008102 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.005675 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.008867 |
| 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004757 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.005091 |
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004147 |
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009600 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004067 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005326 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006688 |
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.008204 |
| 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.004386 |
| 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.004178 |
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005222 |
| 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004895 |
| 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.004008 |
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005722 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.004233 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006651 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016160 |
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.004436 |
| 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005379 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.004609 |
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004476 |
| 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.003987 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.010357 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008520 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.009171 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004912 |
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006674 |
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006845 |
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.005316 |
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.005222 |
| 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004895 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005797 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006802 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004601 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006893 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006486 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004718 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004456 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005208 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004721 |
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008972 |
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005766 |
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.005089 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.006361 |
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.005303 |
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.006046 |
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006242 |
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006556 |
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005037 |
| 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004683 |
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004696 |
| 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.005042 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.010974 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.005721 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.005170 |
| 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.005162 |
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.010477 |
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007847 |
| 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004411 |
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004546 |
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007742 |
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.007669 |
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006279 |
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006148 |
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.010894 |
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007438 |
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008538 |
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004450 |
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008680 |
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004567 |
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004197 |
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.007564 |
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006758 |
| 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005759 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007274 |
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008928 |
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.007071 |
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006361 |
| 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005467 |
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.008016 |
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.014742 |
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006682 |
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009713 |
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007835 |
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.009638 |
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006769 |
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004644 |
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007775 |
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006799 |
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.008023 |
| 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004210 |
| 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.004178 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.006719 |
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.006005 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008682 |
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.011170 |
| 1 1 7 5 | 19 26 1 1 | 108 112 | (-) 39200 | 0.005205 |
| 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004557 |
| 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.004069 |
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004917 |
| 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005160 |
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004598 |
| 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.006014 |
| 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.003952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0813 %
Double Excitation Contribution (+/-): 0.7009 % / 2.2178 %
||T1||/||T2|| : 5.7673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.786972 |
| 3 1 | 1 2 | 16 | | 0.382829 |
| 5 7 | 3 1 | 91 | | -0.343970 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.055822 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.077849 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.050229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034169
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= 1.043629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496785 13.518213
2 0.874535 23.797311
3 1.043620 28.398333
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.754246454243201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5459 %
Double Excitation Contribution (+/-): 0.4163 % / 1.0377 %
||T1||/||T2|| : 8.2324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.976076 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.037859 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.042431 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.032438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0237 %
Double Excitation Contribution (+/-): 0.2405 % / 0.7358 %
||T1||/||T2|| : 10.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.708571 |
| 5 7 | 3 1 | 91 | | -0.654696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005284 |
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 |
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006773 |
| 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004763 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005234 |
| 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004895 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.004565 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.006009 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005234 |
| 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004895 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.006304 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.008745 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005986 |
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004106 |
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.014381 |
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006784 |
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.008102 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.005675 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.008866 |
| 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004757 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.005091 |
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004147 |
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009600 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004067 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005326 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006688 |
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.008204 |
| 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.004386 |
| 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.004178 |
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005222 |
| 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004895 |
| 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.004008 |
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005722 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.004233 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006651 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016159 |
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.004436 |
| 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005379 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.004609 |
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004476 |
| 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.003987 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.010356 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008520 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.009171 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004912 |
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006674 |
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006845 |
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.005316 |
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.005222 |
| 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004895 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005797 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006802 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004601 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006893 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006486 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004718 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004456 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005208 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004721 |
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008972 |
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005766 |
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.005089 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.006361 |
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.005303 |
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.006046 |
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006242 |
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006556 |
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005037 |
| 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004683 |
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004696 |
| 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.005042 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.010974 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.005721 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.005170 |
| 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.005162 |
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.010477 |
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007847 |
| 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004411 |
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004546 |
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007742 |
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.007669 |
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006278 |
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006148 |
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.010894 |
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007438 |
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008538 |
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004450 |
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008681 |
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004567 |
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004197 |
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.007564 |
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006758 |
| 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005759 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007274 |
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008928 |
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.007071 |
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006361 |
| 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005467 |
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.008016 |
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.014742 |
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006682 |
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009713 |
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007835 |
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.009638 |
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006769 |
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004644 |
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007775 |
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006799 |
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.008023 |
| 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004210 |
| 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.004178 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.006719 |
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.006005 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008682 |
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.011170 |
| 1 1 7 5 | 19 26 1 1 | 108 112 | (-) 39200 | 0.005205 |
| 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004557 |
| 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.004069 |
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004917 |
| 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005160 |
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004598 |
| 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.006014 |
| 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.003952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0813 %
Double Excitation Contribution (+/-): 0.7009 % / 2.2178 %
||T1||/||T2|| : 5.7673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.786972 |
| 3 1 | 1 2 | 16 | | 0.382829 |
| 5 7 | 3 1 | 91 | | -0.343975 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.055822 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.077849 |
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.050229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034168
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= 0.874535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496407 13.507913
2 0.874596 23.798959
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.923270349120656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5728 %
Double Excitation Contribution (+/-): 0.4081 % / 1.0190 %
||T1||/||T2|| : 8.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.976243 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.037153 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.041730 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.031734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0323 %
Double Excitation Contribution (+/-): 0.2383 % / 0.7294 %
||T1||/||T2|| : 10.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.708904 |
| 5 7 | 3 1 | 91 | | -0.654439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005262 |
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005114 |
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006755 |
| 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004757 |
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005226 |
| 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004887 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.004525 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.005946 |
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005226 |
| 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004887 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.006197 |
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.008618 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005927 |
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004103 |
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.014263 |
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006774 |
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.008040 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.005601 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.008743 |
| 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004734 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.005020 |
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004141 |
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009562 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004030 |
| 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005286 |
| 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006645 |
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.008191 |
| 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.004376 |
| 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.004175 |
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005215 |
| 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004888 |
| 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.004006 |
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005693 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.004222 |
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006630 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.015735 |
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.004413 |
| 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005379 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.004505 |
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004406 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.010058 |
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008440 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.009145 |
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004902 |
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006662 |
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006840 |
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.005299 |
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.005215 |
| 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004888 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005781 |
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006784 |
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004597 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006876 |
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006472 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004712 |
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004453 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005195 |
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004708 |
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008948 |
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005759 |
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.005079 |
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.006346 |
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.005288 |
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.006040 |
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006228 |
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006543 |
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005030 |
| 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004677 |
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004665 |
| 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.005026 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.010609 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.005607 |
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.005094 |
| 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.005120 |
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.010401 |
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007823 |
| 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004402 |
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004540 |
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007739 |
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.007633 |
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006264 |
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006143 |
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.010848 |
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007424 |
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008530 |
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004450 |
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008667 |
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004567 |
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004191 |
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.007542 |
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006744 |
| 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005752 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007260 |
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008914 |
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.007068 |
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006344 |
| 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005465 |
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.008000 |
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.014692 |
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006670 |
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009700 |
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007819 |
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.009617 |
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006759 |
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004643 |
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007756 |
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006786 |
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.008006 |
| 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004206 |
| 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.004171 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.006566 |
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005969 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008633 |
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.011111 |
| 1 1 7 5 | 19 26 1 1 | 108 112 | (-) 39200 | 0.005065 |
| 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004552 |
| 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.004060 |
| 1 2 7 6 | 27 4 1 1 | 116 117 | (-) 39788 | 0.003937 |
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004901 |
| 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005148 |
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004568 |
| 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.005988 |
| 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.003935
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495716 13.489130
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495714 13.489059
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.302152236159998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6201 %
Double Excitation Contribution (+/-): 0.3939 % / 0.9860 %
||T1||/||T2|| : 8.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.976547 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.035913 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.040489 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.030513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023493
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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= 1.145878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7751932992 21.0940827023
2 0.7755280009 21.1031903976
3 1.1254240318 30.6243457293
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.022672737962722
@@ 4 2 -198.022338036310657
@@ 4 3 -197.672442005361773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7216 %
Double Excitation Contribution : 4.2784 %
||T1||/||T2|| : 4.7300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.688231 |
| 7 6 | 1 1 | 55 | | 0.688231 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.062105 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.057006 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062105 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0531 %
Double Excitation Contribution : 3.9469 %
||T1||/||T2|| : 4.9332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.688872 |
| 7 6 | 1 1 | 55 | | 0.688872 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.054824 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054824 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.054824 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.054824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1407 %
Double Excitation Contribution : 73.8593 %
||T1||/||T2|| : 0.5949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.360009 |
| 3 2 | 1 1 | 17 | | 0.360009 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.730502 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.233030 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.233030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.102256
Printed all double excitations greater than 0.171883
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= 1.125424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775166 21.093349
2 0.775498 21.102364
3 1.126476 30.652970
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= 1.126476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775168 21.093407
2 0.775500 21.102427
3 1.126423 30.651524
Converged root to diff. 0.000053 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.671443221210041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7283 %
Double Excitation Contribution : 4.2717 %
||T1||/||T2|| : 4.7339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.688256 |
| 7 6 | 1 1 | 55 | | 0.688256 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.062033 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.056933 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062033 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.056933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195682
Printed all double excitations greater than 0.041336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0594 %
Double Excitation Contribution : 3.9406 %
||T1||/||T2|| : 4.9373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.688896 |
| 7 6 | 1 1 | 55 | | 0.688896 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.054752 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054752 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.054752 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.054752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4909 %
Double Excitation Contribution : 71.5091 %
||T1||/||T2|| : 0.6312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.375827 |
| 3 2 | 1 1 | 17 | | 0.375827 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.715737 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.231355 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.231355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.106754
Printed all double excitations greater than 0.169126
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= 0.775500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774699 21.080642
2 0.774972 21.088069
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= 0.774972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774699 21.080619
2 0.774971 21.088043
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 -198.022894677471044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8353 %
Double Excitation Contribution : 4.1647 %
||T1||/||T2|| : 4.7970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.688644 |
| 7 6 | 1 1 | 55 | | 0.688644 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060723 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055629 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.060723 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.040815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1586 %
Double Excitation Contribution : 3.8414 %
||T1||/||T2|| : 5.0032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.689255 |
| 7 6 | 1 1 | 55 | | 0.689255 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053427 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053427 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.053427 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039199
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774698 21.080606
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.023167982545004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8353 %
Double Excitation Contribution : 4.1647 %
||T1||/||T2|| : 4.7970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.688644 |
| 7 6 | 1 1 | 55 | | 0.688644 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060723 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055629 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.060723 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.040815
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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= 1.139041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7615309071 20.7223101015
2 0.7755727006 21.1044067398
3 1.0841382426 29.5009022556
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.036335130069801
@@ 4 2 -198.022293336555776
@@ 4 3 -197.713727794609753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.3019 % / 0.9089 %
||T1||/||T2|| : 9.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.696547 |
| 7 6 | 1 1 | 55 | | 0.696547 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.026223 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022495 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026223 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6634 %
Double Excitation Contribution (+/-): 0.3145 % / 1.0220 %
||T1||/||T2|| : 8.5917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.698256 |
| 7 6 | 1 1 | 55 | | 0.698256 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.030089 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023628 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030089 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.023628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4837 %
Double Excitation Contribution (+/-): 0.1351 % / 97.3812 %
||T1||/||T2|| : 0.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.111007 |
| 3 2 | 1 1 | 17 | | 0.111007 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.880046 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.225695 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.225695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.031519
Printed all double excitations greater than 0.197501
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= 1.084138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761429 20.719529
2 0.775481 21.101914
3 1.088373 29.616144
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= 1.088373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761444 20.719952
2 0.775497 21.102340
3 1.088052 29.607406
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= 1.088052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761443 20.719920
2 0.775496 21.102308
3 1.088076 29.608053
Converged root to diff. -0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.709790077212972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7943 %
Double Excitation Contribution (+/-): 0.3008 % / 0.9049 %
||T1||/||T2|| : 9.0519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.696567 |
| 7 6 | 1 1 | 55 | | 0.696567 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.026109 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022387 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026109 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6692 %
Double Excitation Contribution (+/-): 0.3134 % / 1.0174 %
||T1||/||T2|| : 8.6107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.698277 |
| 7 6 | 1 1 | 55 | | 0.698277 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029976 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023520 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029976 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.023520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8111 %
Double Excitation Contribution (+/-): 0.1365 % / 97.0524 %
||T1||/||T2|| : 0.1701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.118151 |
| 3 2 | 1 1 | 17 | | 0.118151 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.878407 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.226111 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.226111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.033533
Printed all double excitations greater than 0.197169
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= 0.775496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.760939 20.706217
2 0.775044 21.090024
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= 0.775044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.760938 20.706179
2 0.775043 21.089986
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.022823296696373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8198 %
Double Excitation Contribution (+/-): 0.2955 % / 0.8847 %
||T1||/||T2|| : 9.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.696662 |
| 7 6 | 1 1 | 55 | | 0.696662 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025534 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021838 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025534 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6984 %
Double Excitation Contribution (+/-): 0.3076 % / 0.9939 %
||T1||/||T2|| : 8.7080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.698382 |
| 7 6 | 1 1 | 55 | | 0.698382 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029383 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022966 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029383 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.022966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022817
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.760938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.760924 20.705782
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.036942510566121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8209 %
Double Excitation Contribution (+/-): 0.2953 % / 0.8839 %
||T1||/||T2|| : 9.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.696665 |
| 7 6 | 1 1 | 55 | | 0.696665 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025515 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021820 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025515 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021718
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
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= 1.008984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5789965812 15.7552984263
2 0.6051089694 16.4658526566
3 1.0095931714 27.4724276828
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.218869456029296
@@ 5 2 -198.192757067744196
@@ 5 3 -197.788272865791072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9332 %
Double Excitation Contribution : 4.0668 %
||T1||/||T2|| : 4.8569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.690532 |
| 3 7 | 1 1 | 129 | | 0.690532 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.044145 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053663 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.062428 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053663 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.044145 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.062428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5719 %
Double Excitation Contribution : 4.4281 %
||T1||/||T2|| : 4.6458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.689176 |
| 3 7 | 1 1 | 129 | | 0.689176 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047591 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.053827 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.061961 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053827 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.047591 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.061961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195522
Printed all double excitations greater than 0.042086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0100 %
Double Excitation Contribution : 4.9900 %
||T1||/||T2|| : 4.3635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.956696 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.068495 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.068495 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194946
Printed all double excitations greater than 0.044677
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= 1.009593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578998 15.755340
2 0.605111 16.465902
3 1.009595 27.472469
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.788271359190503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9332 %
Double Excitation Contribution : 4.0668 %
||T1||/||T2|| : 4.8569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.690532 |
| 3 7 | 1 1 | 129 | | 0.690532 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.044145 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053663 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.062428 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053663 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.044145 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.062428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5719 %
Double Excitation Contribution : 4.4281 %
||T1||/||T2|| : 4.6458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.689176 |
| 3 7 | 1 1 | 129 | | 0.689176 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047591 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.053827 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.061961 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053827 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.047591 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.061961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195522
Printed all double excitations greater than 0.042086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0100 %
Double Excitation Contribution : 4.9900 %
||T1||/||T2|| : 4.3635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.956696 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.068495 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.068495 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194946
Printed all double excitations greater than 0.044677
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= 0.605111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578348 15.737638
2 0.604350 16.445208
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= 0.604350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578346 15.737598
2 0.604349 16.445161
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.193517468285307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0528 %
Double Excitation Contribution : 3.9472 %
||T1||/||T2|| : 4.9330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.690967 |
| 3 7 | 1 1 | 129 | | 0.690967 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.042511 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052751 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.060896 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052751 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042511 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.060896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7171 %
Double Excitation Contribution : 4.2829 %
||T1||/||T2|| : 4.7274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.689702 |
| 3 7 | 1 1 | 129 | | 0.689702 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.045898 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.052809 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.060274 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052809 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.045898 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.060274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195670
Printed all double excitations greater than 0.041390
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578315 15.736753
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.219550996181994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0593 %
Double Excitation Contribution : 3.9407 %
||T1||/||T2|| : 4.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.690991 |
| 3 7 | 1 1 | 129 | | 0.690991 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.042439 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052697 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.060822 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052697 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042439 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.060822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039702
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
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= 0.987149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5500052780 14.9664049366
2 0.5694633790 15.4958867999
3 0.9885139069 26.8988317162
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.247860759213580
@@ 5 2 -198.228402658178226
@@ 5 3 -197.809352130341210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8336 %
Double Excitation Contribution (+/-): 0.3827 % / 0.7837 %
||T1||/||T2|| : 9.2051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.696418 |
| 3 7 | 1 1 | 129 | | 0.696418 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021814 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026652 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021814 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7235 %
Double Excitation Contribution (+/-): 0.3374 % / 0.9390 %
||T1||/||T2|| : 8.7944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.699517 |
| 3 7 | 1 1 | 129 | | -0.699517 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.024680 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027122 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024680 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4602 %
Double Excitation Contribution (+/-): 0.4846 % / 1.0552 %
||T1||/||T2|| : 7.9966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.963152 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.029521 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.034371 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.029521 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.034371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024817
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= 0.988514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550011 14.966561
2 0.569469 15.496044
3 0.988520 26.898990
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 -197.809346331508948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8336 %
Double Excitation Contribution (+/-): 0.3827 % / 0.7837 %
||T1||/||T2|| : 9.2051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.696418 |
| 3 7 | 1 1 | 129 | | 0.696418 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021814 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026652 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021814 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7235 %
Double Excitation Contribution (+/-): 0.3374 % / 0.9390 %
||T1||/||T2|| : 8.7944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.699517 |
| 3 7 | 1 1 | 129 | | -0.699517 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.024680 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027122 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024680 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4602 %
Double Excitation Contribution (+/-): 0.4846 % / 1.0552 %
||T1||/||T2|| : 7.9966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.963152 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.029521 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.034371 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.029521 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.034371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024817
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= 0.569469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549202 14.944542
2 0.568728 15.475869
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= 0.568728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549199 14.944477
2 0.568725 15.475803
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.229140721475517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8706 %
Double Excitation Contribution (+/-): 0.3697 % / 0.7597 %
||T1||/||T2|| : 9.3564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.696550 |
| 3 7 | 1 1 | 129 | | 0.696550 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025850 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7642 %
Double Excitation Contribution (+/-): 0.3264 % / 0.9093 %
||T1||/||T2|| : 8.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.699665 |
| 3 7 | 1 1 | 129 | | -0.699665 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.023899 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026288 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023899 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.026288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022233
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549176 14.943830
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.248690356674643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8721 %
Double Excitation Contribution (+/-): 0.3693 % / 0.7587 %
||T1||/||T2|| : 9.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.696555 |
| 3 7 | 1 1 | 129 | | 0.696555 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025822 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021241
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 1.085938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5102264297 13.8839674137
2 0.6740017814 18.3405214327
3 1.0792845791 29.3688273529
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.287639607453485
@@ 6 2 -198.123864255764119
@@ 6 3 -197.718581458126494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7763 %
Double Excitation Contribution : 4.2237 %
||T1||/||T2|| : 4.7619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.960124 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082547 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064710 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046974 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.045877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195731
Printed all double excitations greater than 0.041103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5062 %
Double Excitation Contribution : 4.4938 %
||T1||/||T2|| : 4.6101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.956910 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.086421 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.071056 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044036 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.046792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6380 %
Double Excitation Contribution : 11.3620 %
||T1||/||T2|| : 2.7931
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 | 31 | | 0.926755 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.183034 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.135592 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.085306 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.073252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.188295
Printed all double excitations greater than 0.067415
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= 1.079285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510215 13.883658
2 0.673990 18.340206
3 1.079316 29.369674
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.718550362287431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7787 %
Double Excitation Contribution : 4.2213 %
||T1||/||T2|| : 4.7633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.960136 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082508 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064670 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046956 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.045859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5090 %
Double Excitation Contribution : 4.4910 %
||T1||/||T2|| : 4.6116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.956923 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.086380 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.071017 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044017 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.046774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6699 %
Double Excitation Contribution : 11.3301 %
||T1||/||T2|| : 2.7975
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 | 31 | | 0.926925 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.182579 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.135148 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.085263 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.073206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.188329
Printed all double excitations greater than 0.067320
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= 0.673990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509560 13.865826
2 0.673325 18.322114
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= 0.673325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509558 13.865790
2 0.673324 18.322075
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.124542138852320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9089 %
Double Excitation Contribution : 4.0911 %
||T1||/||T2|| : 4.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.960753 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.080064 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.062264 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045881 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6608 %
Double Excitation Contribution : 4.3392 %
||T1||/||T2|| : 4.6953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.957633 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.083877 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.068488 |
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.042942 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.045804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041662
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509353 13.860203
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509353 13.860194
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 -198.288513281806814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9519 %
Double Excitation Contribution : 4.0481 %
||T1||/||T2|| : 4.8686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.960967 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.079266 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.061487 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045521 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195910
Printed all double excitations greater than 0.040240
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 1.073057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4965230697 13.5110800197
2 0.6711830378 18.2638195158
3 1.0668661165 29.0309037959
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.301342967456037
@@ 6 2 -198.126682999430017
@@ 6 3 -197.730999920721587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7021 %
Double Excitation Contribution (+/-): 0.3595 % / 0.9384 %
||T1||/||T2|| : 8.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.977103 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037299 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026650 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033121 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.024479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5483 %
Double Excitation Contribution (+/-): 0.3955 % / 1.0562 %
||T1||/||T2|| : 8.2392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.975849 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.041104 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.030687 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.036241 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1490 %
Double Excitation Contribution (+/-): 0.9057 % / 2.9454 %
||T1||/||T2|| : 4.9967
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 | 31 | | 0.955731 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.092084 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.072213 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.044388 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.054601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196111
Printed all double excitations greater than 0.039248
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= 1.066866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496496 13.510337
2 0.671154 18.263020
3 1.066892 29.031620
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.730973593098611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7022 %
Double Excitation Contribution (+/-): 0.3595 % / 0.9384 %
||T1||/||T2|| : 8.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.977103 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037299 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026649 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033121 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.024478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5483 %
Double Excitation Contribution (+/-): 0.3955 % / 1.0562 %
||T1||/||T2|| : 8.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.975849 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.041104 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.030687 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.036242 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1599 %
Double Excitation Contribution (+/-): 0.9029 % / 2.9371 %
||T1||/||T2|| : 5.0041
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 | 31 | | 0.955787 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.091860 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.072003 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.044362 |
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.054389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196122
Printed all double excitations greater than 0.039192
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= 0.671154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495777 13.490783
2 0.670450 18.243873
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= 0.670450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495775 13.490718
2 0.670447 18.243801
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.127418680476922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7435 %
Double Excitation Contribution (+/-): 0.3480 % / 0.9086 %
||T1||/||T2|| : 8.8647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.977294 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.036124 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025529 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031959 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.023959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5997 %
Double Excitation Contribution (+/-): 0.3807 % / 1.0196 %
||T1||/||T2|| : 8.3911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.976069 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.039843 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.029452 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.034991 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023667
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495526 13.483936
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495525 13.483915
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.302341256698270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7581 %
Double Excitation Contribution (+/-): 0.3439 % / 0.8980 %
||T1||/||T2|| : 8.9176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.977364 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035709 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025138 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031549 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.023774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022288
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 1.085938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5102264297 13.8839674137
2 0.6740017814 18.3405214327
3 1.0792845791 29.3688273529
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.287639607453514
@@ 7 2 -198.123864255764147
@@ 7 3 -197.718581458126465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7763 %
Double Excitation Contribution : 4.2237 %
||T1||/||T2|| : 4.7619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.960124 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046974 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082547 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.045877 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195731
Printed all double excitations greater than 0.041103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5062 %
Double Excitation Contribution : 4.4938 %
||T1||/||T2|| : 4.6101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.956910 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.071056 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.086421 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044036 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.046792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6380 %
Double Excitation Contribution : 11.3620 %
||T1||/||T2|| : 2.7931
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 | 39 | | 0.926755 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.135592 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.183034 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.073252 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.085306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.188295
Printed all double excitations greater than 0.067415
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= 1.079285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510215 13.883658
2 0.673990 18.340206
3 1.079316 29.369674
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.718550362287402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7787 %
Double Excitation Contribution : 4.2213 %
||T1||/||T2|| : 4.7633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.960136 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046956 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082508 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.045859 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5090 %
Double Excitation Contribution : 4.4910 %
||T1||/||T2|| : 4.6116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.956923 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.071017 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.086380 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044017 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.046774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6699 %
Double Excitation Contribution : 11.3301 %
||T1||/||T2|| : 2.7975
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 | 39 | | 0.926925 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.135148 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.182579 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.073206 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.085263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.188329
Printed all double excitations greater than 0.067320
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= 0.673990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509560 13.865826
2 0.673325 18.322114
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= 0.673325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509558 13.865790
2 0.673324 18.322075
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.124542138852320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9089 %
Double Excitation Contribution : 4.0911 %
||T1||/||T2|| : 4.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.960753 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045881 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.080064 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044969 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.062264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6608 %
Double Excitation Contribution : 4.3392 %
||T1||/||T2|| : 4.6953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.957633 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.068488 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.083877 |
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.042942 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.045804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041662
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509353 13.860203
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509353 13.860194
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 -198.288513281806843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9519 %
Double Excitation Contribution : 4.0481 %
||T1||/||T2|| : 4.8686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.960967 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045521 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.079266 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044667 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.061487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195910
Printed all double excitations greater than 0.040240
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 1.073057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4965230697 13.5110800197
2 0.6711830378 18.2638195158
3 1.0668661165 29.0309037959
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.301342967456065
@@ 7 2 -198.126682999430045
@@ 7 3 -197.730999920721587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7021 %
Double Excitation Contribution (+/-): 0.3595 % / 0.9384 %
||T1||/||T2|| : 8.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.977103 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026650 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037299 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.024479 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5483 %
Double Excitation Contribution (+/-): 0.3955 % / 1.0562 %
||T1||/||T2|| : 8.2392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.975849 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.030687 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.036241 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.041104 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1490 %
Double Excitation Contribution (+/-): 0.9057 % / 2.9454 %
||T1||/||T2|| : 4.9967
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 | 39 | | 0.955731 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.054601 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.072213 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.092084 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.044388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196111
Printed all double excitations greater than 0.039248
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= 1.066866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496496 13.510337
2 0.671154 18.263020
3 1.066892 29.031620
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.730973593098611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7022 %
Double Excitation Contribution (+/-): 0.3595 % / 0.9384 %
||T1||/||T2|| : 8.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.977103 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026649 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037299 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.024478 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5483 %
Double Excitation Contribution (+/-): 0.3955 % / 1.0562 %
||T1||/||T2|| : 8.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.975849 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.030687 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.036242 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.041104 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1599 %
Double Excitation Contribution (+/-): 0.9029 % / 2.9371 %
||T1||/||T2|| : 5.0041
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 | 39 | | 0.955787 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.054389 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.072003 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.091860 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.044362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196122
Printed all double excitations greater than 0.039192
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= 0.671154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495777 13.490783
2 0.670450 18.243873
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= 0.670450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495775 13.490718
2 0.670447 18.243801
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.127418680476950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7435 %
Double Excitation Contribution (+/-): 0.3480 % / 0.9086 %
||T1||/||T2|| : 8.8647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.977294 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025529 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.036124 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.023959 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5997 %
Double Excitation Contribution (+/-): 0.3807 % / 1.0196 %
||T1||/||T2|| : 8.3911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.976069 |
+-----------------------------------------------------------------------------+
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.029452 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.034991 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.039843 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023667
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495526 13.483936
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495525 13.483915
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.302341256698298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7581 %
Double Excitation Contribution (+/-): 0.3439 % / 0.8980 %
||T1||/||T2|| : 8.9176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.977364 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025138 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035709 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.023774 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022288
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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= 1.344195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5797405415 15.7755426167
2 0.5841020367 15.8942249395
3 1.1359542873 30.9108885567
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.218125495699695
@@ 8 2 -198.213764000453494
@@ 8 3 -197.661911749892596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8005 %
Double Excitation Contribution : 4.1995 %
||T1||/||T2|| : 4.7762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690051 |
| 3 6 | 1 1 | 55 | | 0.690051 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058446 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.051674 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058446 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195755
Printed all double excitations greater than 0.040985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9436 %
Double Excitation Contribution : 4.0564 %
||T1||/||T2|| : 4.8633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.690434 |
| 3 6 | 1 1 | 55 | | 0.690440 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058287 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.050071 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.058286 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.050070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195902
Printed all double excitations greater than 0.040281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0284 %
Double Excitation Contribution : 99.9716 %
||T1||/||T2|| : 0.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 71 | | -0.007075 |
| 2 7 | 3 1 | 72 | | -0.006592 |
| 3 6 | 2 1 | 56 | | -0.007076 |
| 3 6 | 3 1 | 57 | | -0.006592 |
| 6 3 | 1 1 | 32 | | -0.006581 |
| 7 2 | 1 1 | 17 | | -0.006578 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.620646 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.247410 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.620595 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.247401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.003368
Printed all double excitations greater than 0.199972
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= 1.135954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579250 15.762205
2 0.583593 15.880375
3 1.154036 31.402921
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= 1.154036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579291 15.763302
2 0.583635 15.881518
3 1.152580 31.363306
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= 1.152580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579287 15.763192
2 0.583631 15.881403
3 1.152698 31.366516
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= 1.152698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579287 15.763201
2 0.583631 15.881412
3 1.152689 31.366256
Converged root to diff. 0.000010 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.645177307785247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8804 %
Double Excitation Contribution : 4.1196 %
||T1||/||T2|| : 4.8244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690340 |
| 3 6 | 1 1 | 55 | | 0.690340 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.057367 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.050604 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.057367 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.050604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0223 %
Double Excitation Contribution : 3.9777 %
||T1||/||T2|| : 4.9133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.690722 |
| 3 6 | 1 1 | 55 | | 0.690722 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.057210 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048991 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.057210 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.048991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195982
Printed all double excitations greater than 0.039888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0317 %
Double Excitation Contribution : 99.9683 %
||T1||/||T2|| : 0.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 71 | | -0.007331 |
| 2 7 | 3 1 | 72 | | -0.006826 |
| 3 6 | 2 1 | 56 | | -0.007331 |
| 3 6 | 3 1 | 57 | | -0.006826 |
| 6 3 | 1 1 | 32 | | -0.007177 |
| 7 2 | 1 1 | 17 | | -0.007176 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.618254 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.246692 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.618151 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.246678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.003559
Printed all double excitations greater than 0.199968
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= 0.583631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578319 15.736853
2 0.582624 15.853997
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= 0.582624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578317 15.736801
2 0.582622 15.853942
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.215244364822638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0583 %
Double Excitation Contribution : 3.9417 %
||T1||/||T2|| : 4.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690987 |
| 3 6 | 1 1 | 55 | | 0.690987 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055004 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048259 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.055004 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196019
Printed all double excitations greater than 0.039708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1975 %
Double Excitation Contribution : 3.8025 %
||T1||/||T2|| : 5.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.691357 |
| 3 6 | 1 1 | 55 | | 0.691357 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.054836 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.046636 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.054836 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.046636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196161
Printed all double excitations greater than 0.039000
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578309 15.736578
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.219557432096565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0583 %
Double Excitation Contribution : 3.9417 %
||T1||/||T2|| : 4.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690987 |
| 3 6 | 1 1 | 55 | | 0.690987 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055004 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048259 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.055004 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196019
Printed all double excitations greater than 0.039708
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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= 1.336682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5703152187 15.5190665371
2 0.5852535491 15.9255591836
3 1.0773507645 29.3162055808
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.227550818483820
@@ 8 2 -198.212612488137410
@@ 8 3 -197.720515272725976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6773 %
Double Excitation Contribution (+/-): 0.3501 % / 0.9726 %
||T1||/||T2|| : 8.6372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699352 |
| 3 6 | 1 1 | 55 | | 0.699349 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028320 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025314 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028320 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5911 %
Double Excitation Contribution (+/-): 0.3764 % / 1.0325 %
||T1||/||T2|| : 8.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.699931 |
| 3 6 | 1 1 | 55 | | 0.699936 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028570 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026191 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.028569 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.026192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0138 %
Double Excitation Contribution (+/-): 63.6263 % / 36.3599 %
||T1||/||T2|| : 0.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.002752 |
| 2 7 | 2 1 | 71 | | -0.002608 |
| 2 7 | 3 1 | 72 | | -0.003169 |
| 3 6 | 1 1 | 55 | | 0.002753 |
| 3 6 | 2 1 | 56 | | 0.002599 |
| 3 6 | 3 1 | 57 | | 0.003166 |
| 6 3 | 1 1 | 32 | | -0.006477 |
| 7 2 | 1 1 | 17 | | 0.006477 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.761191 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.368249 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.368249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.002347
Printed all double excitations greater than 0.199986
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= 1.077351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569656 15.501130
2 0.584633 15.908668
3 1.101469 29.972486
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= 1.101469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569708 15.502536
2 0.584681 15.909972
3 1.099435 29.917156
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= 1.099435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569698 15.502283
2 0.584671 15.909716
3 1.099608 29.921858
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= 1.099608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569699 15.502304
2 0.584672 15.909737
3 1.099593 29.921459
Converged root to diff. 0.000015 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.698272615406324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7101 %
Double Excitation Contribution (+/-): 0.3411 % / 0.9488 %
||T1||/||T2|| : 8.7478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699467 |
| 3 6 | 1 1 | 55 | | 0.699467 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.027662 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024656 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.027662 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.024656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6264 %
Double Excitation Contribution (+/-): 0.3665 % / 1.0070 %
||T1||/||T2|| : 8.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.700060 |
| 3 6 | 1 1 | 55 | | 0.700060 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.027890 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025516 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.027890 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.025516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0185 %
Double Excitation Contribution (+/-): 55.7288 % / 44.2527 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 71 | | -0.003429 |
| 2 7 | 3 1 | 72 | | -0.004257 |
| 3 6 | 2 1 | 56 | | 0.003429 |
| 3 6 | 3 1 | 57 | | 0.004257 |
| 6 3 | 1 1 | 32 | | -0.007353 |
| 7 2 | 1 1 | 17 | | 0.007353 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.707801 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.405002 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.405001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9106
Printed all single excitations greater than 0.002721
Printed all double excitations greater than 0.199981
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= 0.584672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568749 15.476457
2 0.583780 15.885474
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= 0.583780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568746 15.476377
2 0.583777 15.885393
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.214088567390689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.3268 % / 0.9103 %
||T1||/||T2|| : 8.9352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699661 |
| 3 6 | 1 1 | 55 | | 0.699661 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026619 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023619 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026619 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6834 %
Double Excitation Contribution (+/-): 0.3507 % / 0.9659 %
||T1||/||T2|| : 8.6576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.700268 |
| 3 6 | 1 1 | 55 | | 0.700268 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026815 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024450 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026815 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.024450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022949
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568732 15.475972
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.229134502713293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7643 %
Double Excitation Contribution (+/-): 0.3264 % / 0.9093 %
||T1||/||T2|| : 8.9400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699666 |
| 3 6 | 1 1 | 55 | | 0.699666 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026597 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023597 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026597 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022233
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.2536794596
Total MP2 energy: -198.7814873071
Total CC2 energy: -198.7836550239
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7682743 | 20.90581 | 168616.724 | 97.25 |
| ^1Ag | 2 | 0.8352774 | 22.72905 | 183322.198 | 96.42 |
| ^1Ag | 3 | 1.0463924 | 28.47378 | 229656.576 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7324488 | 19.93095 | 160753.931 | 99.10 |
| ^3Ag | 2 | 0.7538760 | 20.51401 | 165456.664 | 98.97 |
| ^3Ag | 3 | 0.9928997 | 27.01818 | 217916.299 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5020980 | 13.66278 | 110197.764 | 96.35 |
| ^1B3u | 2 | 0.9318230 | 25.35619 | 204511.499 | 97.69 |
| ^1B3u | 3 | 1.0748002 | 29.24680 | 235891.376 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4847930 | 13.19189 | 106399.770 | 98.77 |
| ^3B3u | 2 | 0.8766761 | 23.85557 | 192408.161 | 99.27 |
| ^3B3u | 3 | 1.0440603 | 28.41033 | 229144.741 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5020980 | 13.66278 | 110197.764 | 96.35 |
| ^1B2u | 2 | 0.9318230 | 25.35619 | 204511.499 | 97.69 |
| ^1B2u | 3 | 1.0748002 | 29.24680 | 235891.376 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4847930 | 13.19189 | 106399.770 | 98.77 |
| ^3B2u | 2 | 0.8766761 | 23.85557 | 192408.161 | 99.27 |
| ^3B2u | 3 | 1.0440603 | 28.41033 | 229144.741 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7677868 | 20.89254 | 168509.730 | 96.90 |
| ^1B1g | 2 | 0.7682741 | 20.90580 | 168616.669 | 96.70 |
| ^1B1g | 3 | 1.1394542 | 31.00613 | 250081.293 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7538770 | 20.51404 | 165456.873 | 98.97 |
| ^3B1g | 2 | 0.7681845 | 20.90336 | 168597.005 | 98.88 |
| ^3B1g | 3 | 1.1317094 | 30.79538 | 248381.502 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5710870 | 15.54007 | 125339.100 | 96.82 |
| ^1B1u | 2 | 0.5942225 | 16.16962 | 130416.763 | 96.48 |
| ^1B1u | 3 | 0.9989758 | 27.18351 | 219249.844 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5423106 | 14.75702 | 119023.416 | 99.02 |
| ^3B1u | 2 | 0.5612678 | 15.27287 | 123184.046 | 98.93 |
| ^3B1u | 3 | 0.9794838 | 26.65311 | 214971.850 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5032338 | 13.69369 | 110447.060 | 96.79 |
| ^1B2g | 2 | 0.6649140 | 18.09323 | 145931.756 | 96.51 |
| ^1B2g | 3 | 1.0734371 | 29.20971 | 235592.215 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4891166 | 13.30954 | 107348.678 | 98.94 |
| ^3B2g | 2 | 0.6621110 | 18.01696 | 145316.570 | 98.80 |
| ^3B2g | 3 | 1.0618495 | 28.89439 | 233049.018 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5032338 | 13.69369 | 110447.060 | 96.79 |
| ^1B3g | 2 | 0.6649140 | 18.09323 | 145931.756 | 96.51 |
| ^1B3g | 3 | 1.0734371 | 29.20971 | 235592.215 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4891166 | 13.30954 | 107348.678 | 98.94 |
| ^3B3g | 2 | 0.6621110 | 18.01696 | 145316.570 | 98.80 |
| ^3B3g | 3 | 1.0618495 | 28.89439 | 233049.018 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5710865 | 15.54005 | 125338.996 | 96.82 |
| ^1Au | 2 | 0.5750016 | 15.64659 | 126198.269 | 96.91 |
| ^1Au | 3 | 1.3377257 | 36.40137 | 293596.849 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5612673 | 15.27286 | 123183.932 | 98.93 |
| ^3Au | 2 | 0.5761608 | 15.67813 | 126452.688 | 98.87 |
| ^3Au | 3 | 1.3304526 | 36.20346 | 292000.581 | 98.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0153806922
2 ^1Ag -197.9483776248
3 ^1Ag -197.7372626606
1 ^3Ag -198.0512062141
2 ^3Ag -198.0297789855
3 ^3Ag -197.7907553008
1 ^1B3u -198.2815570646
2 ^1B3u -197.8518320608
3 ^1B3u -197.7088548197
1 ^3B3u -198.2988619974
2 ^3B3u -197.9069789288
3 ^3B3u -197.7395947539
1 ^1B2u -198.2815570646
2 ^1B2u -197.8518320608
3 ^1B2u -197.7088548197
1 ^3B2u -198.2988619974
2 ^3B2u -197.9069789288
3 ^3B2u -197.7395947539
1 ^1B1g -198.0158681950
2 ^1B1g -198.0153809454
3 ^1B1g -197.6442008038
1 ^3B1g -198.0297780359
2 ^3B1g -198.0154705381
3 ^3B1g -197.6519456200
1 ^1B1u -198.2125680573
2 ^1B1u -198.1894325243
3 ^1B1u -197.7846792218
1 ^3B1u -198.2413444325
2 ^3B1u -198.2223872070
3 ^3B1u -197.8041711959
1 ^1B2g -198.2804211868
2 ^1B2g -198.1187410136
3 ^1B2g -197.7102178985
1 ^3B2g -198.2945384556
2 ^3B2g -198.1215440063
3 ^3B2g -197.7218055565
1 ^1B3g -198.2804211868
2 ^1B3g -198.1187410136
3 ^1B3g -197.7102178985
1 ^3B3g -198.2945384556
2 ^3B3g -198.1215440063
3 ^3B3g -197.7218055565
1 ^1Au -198.2125685324
2 ^1Au -198.2086533967
3 ^1Au -197.4459293385
1 ^3Au -198.2223877281
2 ^3Au -198.2074941785
3 ^3Au -197.4532024711
Total SCF energy: -198.2536794596
Total RSTAR energy: -198.7836550239
Total CCSD energy: -198.7852514521
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7731029 | 21.03720 | 169676.481 | 97.24 |
| ^1Ag | 2 | 0.8487425 | 23.09546 | 186277.444 | 96.81 |
| ^1Ag | 3 | 1.0533094 | 28.66201 | 231174.697 | 96.55 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7359950 | 20.02744 | 161532.231 | 99.19 |
| ^3Ag | 2 | 0.7585676 | 20.64167 | 166486.333 | 99.07 |
| ^3Ag | 3 | 0.9967351 | 27.12254 | 218758.067 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5121327 | 13.93584 | 112400.142 | 96.67 |
| ^1B3u | 2 | 0.9319808 | 25.36049 | 204546.135 | 97.41 |
| ^1B3u | 3 | 1.0794467 | 29.37324 | 236911.155 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4937114 | 13.43457 | 108357.134 | 98.95 |
| ^3B3u | 2 | 0.8747518 | 23.80321 | 191985.830 | 99.20 |
| ^3B3u | 3 | 1.0467998 | 28.48487 | 229746.000 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5121327 | 13.93584 | 112400.142 | 96.67 |
| ^1B2u | 2 | 0.9319808 | 25.36049 | 204546.135 | 97.41 |
| ^1B2u | 3 | 1.0794467 | 29.37324 | 236911.155 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4937114 | 13.43457 | 108357.134 | 98.95 |
| ^3B2u | 2 | 0.8747518 | 23.80321 | 191985.830 | 99.20 |
| ^3B2u | 3 | 1.0467998 | 28.48487 | 229746.000 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7730362 | 21.03539 | 169661.834 | 96.98 |
| ^1B1g | 2 | 0.7731021 | 21.03718 | 169676.289 | 96.71 |
| ^1B1g | 3 | 1.1458782 | 31.18093 | 251491.194 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7585706 | 20.64176 | 166487.005 | 99.07 |
| ^3B1g | 2 | 0.7730086 | 21.03463 | 169655.776 | 98.98 |
| ^3B1g | 3 | 1.1390407 | 30.99487 | 249990.527 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5765112 | 15.68767 | 126529.577 | 96.88 |
| ^1B1u | 2 | 0.6028650 | 16.40479 | 132313.569 | 96.68 |
| ^1B1u | 3 | 1.0089845 | 27.45586 | 221446.497 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5462881 | 14.86526 | 119896.389 | 99.12 |
| ^3B1u | 2 | 0.5664355 | 15.41349 | 124318.216 | 99.04 |
| ^3B1u | 3 | 0.9871494 | 26.86170 | 216654.252 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5083628 | 13.83326 | 111572.742 | 96.79 |
| ^1B2g | 2 | 0.6718624 | 18.28231 | 147456.762 | 96.66 |
| ^1B2g | 3 | 1.0859381 | 29.54988 | 238335.854 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4937848 | 13.43657 | 108373.242 | 99.02 |
| ^3B2g | 2 | 0.6683876 | 18.18775 | 146694.117 | 98.94 |
| ^3B2g | 3 | 1.0730570 | 29.19937 | 235508.790 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5083628 | 13.83326 | 111572.742 | 96.79 |
| ^1B3g | 2 | 0.6718624 | 18.28231 | 147456.762 | 96.66 |
| ^1B3g | 3 | 1.0859381 | 29.54988 | 238335.854 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4937848 | 13.43657 | 108373.242 | 99.02 |
| ^3B3g | 2 | 0.6683876 | 18.18775 | 146694.117 | 98.94 |
| ^3B3g | 3 | 1.0730570 | 29.19937 | 235508.790 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5765113 | 15.68767 | 126529.603 | 96.88 |
| ^1Au | 2 | 0.5807147 | 15.80205 | 127452.135 | 97.01 |
| ^1Au | 3 | 1.3441954 | 36.57742 | 295016.797 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5664336 | 15.41344 | 124317.805 | 99.04 |
| ^3Au | 2 | 0.5817588 | 15.83046 | 127681.287 | 98.98 |
| ^3Au | 3 | 1.3366820 | 36.37297 | 293367.777 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0121485148
2 ^1Ag -197.9365089605
3 ^1Ag -197.7319420212
1 ^3Ag -198.0492564465
2 ^3Ag -198.0266838960
3 ^3Ag -197.7885163484
1 ^1B3u -198.2731187171
2 ^1B3u -197.8532706777
3 ^1B3u -197.7058047948
1 ^3B3u -198.2915400189
2 ^3B3u -197.9104996399
3 ^3B3u -197.7384516441
1 ^1B2u -198.2731187171
2 ^1B2u -197.8532706777
3 ^1B2u -197.7058047948
1 ^3B2u -198.2915400189
2 ^3B2u -197.9104996399
3 ^3B2u -197.7384516441
1 ^1B1g -198.0122152513
2 ^1B1g -198.0121493856
3 ^1B1g -197.6393732468
1 ^3B1g -198.0266808341
2 ^3B1g -198.0122428509
3 ^3B1g -197.6462107896
1 ^1B1u -198.2087402755
2 ^1B1u -198.1823864676
3 ^1B1u -197.7762669609
1 ^3B1u -198.2389633027
2 ^3B1u -198.2188159759
3 ^3B1u -197.7981020391
1 ^1B2g -198.2768886316
2 ^1B2g -198.1133890038
3 ^1B2g -197.6993133869
1 ^3B2g -198.2914666261
2 ^3B2g -198.1168638683
3 ^3B2g -197.7121944391
1 ^1B3g -198.2768886316
2 ^1B3g -198.1133890038
3 ^1B3g -197.6993133869
1 ^3B3g -198.2914666261
2 ^3B3g -198.1168638683
3 ^3B3g -197.7121944391
1 ^1Au -198.2087401576
2 ^1Au -198.2045367891
3 ^1Au -197.4410560077
1 ^3Au -198.2188178509
2 ^3Au -198.2034926986
3 ^3Au -197.4485694959
Total SCF energy: -198.2536794596
Total RSTAR energy: -198.7852514521
Total CC3 energy: -198.7978660372
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7746972 | 21.08058 | 170026.382 | 96.58 |
| ^1Ag | 2 | 0.8493347 | 23.11157 | 186407.415 | 95.71 |
| ^1Ag | 3 | 1.0520886 | 28.62879 | 230906.754 | 94.83 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7391495 | 20.11328 | 162224.555 | 98.99 |
| ^3Ag | 2 | 0.7609193 | 20.70567 | 167002.479 | 98.82 |
| ^3Ag | 3 | 0.9977343 | 27.14973 | 218977.360 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5134739 | 13.97234 | 112694.500 | 95.66 |
| ^1B3u | 2 | 0.9317000 | 25.35285 | 204484.504 | 96.87 |
| ^1B3u | 3 | 1.0754985 | 29.26580 | 236044.641 | 91.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4957138 | 13.48906 | 108796.603 | 98.62 |
| ^3B3u | 2 | 0.8745957 | 23.79896 | 191951.564 | 99.03 |
| ^3B3u | 3 | 1.0436196 | 28.39833 | 229048.021 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5134739 | 13.97234 | 112694.500 | 95.66 |
| ^1B2u | 2 | 0.9317000 | 25.35285 | 204484.504 | 96.87 |
| ^1B2u | 3 | 1.0754985 | 29.26580 | 236044.641 | 91.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4957138 | 13.48906 | 108796.603 | 98.62 |
| ^3B2u | 2 | 0.8745957 | 23.79896 | 191951.564 | 99.03 |
| ^3B2u | 3 | 1.0436196 | 28.39833 | 229048.021 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7746981 | 21.08061 | 170026.568 | 95.84 |
| ^1B1g | 2 | 0.7749714 | 21.08804 | 170086.552 | 96.16 |
| ^1B1g | 3 | 1.1264228 | 30.65152 | 247221.230 | 28.49 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7609235 | 20.70578 | 167003.409 | 98.82 |
| ^3B1g | 2 | 0.7750427 | 21.08999 | 170102.218 | 98.70 |
| ^3B1g | 3 | 1.0880760 | 29.60805 | 238805.068 | 2.81 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5783150 | 15.73675 | 126925.479 | 96.06 |
| ^1B1u | 2 | 0.6043486 | 16.44516 | 132639.178 | 95.72 |
| ^1B1u | 3 | 1.0095947 | 27.47247 | 221580.418 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5491757 | 14.94383 | 120530.129 | 98.87 |
| ^3B1u | 2 | 0.5687253 | 15.47580 | 124820.778 | 98.76 |
| ^3B1u | 3 | 0.9885197 | 26.89899 | 216954.996 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5093528 | 13.86019 | 111790.007 | 95.95 |
| ^1B2g | 2 | 0.6733239 | 18.32208 | 147777.513 | 95.66 |
| ^1B2g | 3 | 1.0793157 | 29.36967 | 236882.408 | 88.67 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4955248 | 13.48392 | 108755.118 | 98.76 |
| ^3B2g | 2 | 0.6704474 | 18.24380 | 147146.185 | 98.60 |
| ^3B2g | 3 | 1.0668924 | 29.03162 | 234155.824 | 96.16 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5093528 | 13.86019 | 111790.007 | 95.95 |
| ^1B3g | 2 | 0.6733239 | 18.32208 | 147777.513 | 95.66 |
| ^1B3g | 3 | 1.0793157 | 29.36967 | 236882.408 | 88.67 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4955248 | 13.48392 | 108755.118 | 98.76 |
| ^3B3g | 2 | 0.6704474 | 18.24380 | 147146.185 | 98.60 |
| ^3B3g | 3 | 1.0668924 | 29.03162 | 234155.824 | 96.16 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5783086 | 15.73658 | 126924.067 | 96.06 |
| ^1Au | 2 | 0.5826217 | 15.85394 | 127870.676 | 96.20 |
| ^1Au | 3 | 1.1526887 | 31.36626 | 252985.932 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5687315 | 15.47597 | 124822.143 | 98.76 |
| ^3Au | 2 | 0.5837775 | 15.88539 | 128124.344 | 98.68 |
| ^3Au | 3 | 1.0995934 | 29.92146 | 241332.859 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0231688324
2 ^1Ag -197.9485313540
3 ^1Ag -197.7457774454
1 ^3Ag -198.0587165698
2 ^3Ag -198.0369467480
3 ^3Ag -197.8001317613
1 ^1B3u -198.2843921086
2 ^1B3u -197.8661660762
3 ^1B3u -197.7223675085
1 ^3B3u -198.3021522362
2 ^3B3u -197.9232703491
3 ^3B3u -197.7542464542
1 ^1B2u -198.2843921086
2 ^1B2u -197.8661660762
3 ^1B2u -197.7223675085
1 ^3B2u -198.3021522362
2 ^3B2u -197.9232703491
3 ^3B2u -197.7542464542
1 ^1B1g -198.0231679825
2 ^1B1g -198.0228946775
3 ^1B1g -197.6714432212
1 ^3B1g -198.0369425106
2 ^3B1g -198.0228232967
3 ^3B1g -197.7097900772
1 ^1B1u -198.2195509962
2 ^1B1u -198.1935174683
3 ^1B1u -197.7882713592
1 ^3B1u -198.2486903567
2 ^3B1u -198.2291407215
3 ^3B1u -197.8093463315
1 ^1B2g -198.2885132818
2 ^1B2g -198.1245421389
3 ^1B2g -197.7185503623
1 ^3B2g -198.3023412567
2 ^3B2g -198.1274186805
3 ^3B2g -197.7309735931
1 ^1B3g -198.2885132818
2 ^1B3g -198.1245421389
3 ^1B3g -197.7185503623
1 ^3B3g -198.3023412567
2 ^3B3g -198.1274186805
3 ^3B3g -197.7309735931
1 ^1Au -198.2195574321
2 ^1Au -198.2152443648
3 ^1Au -197.6451773078
1 ^3Au -198.2291345027
2 ^3Au -198.2140885674
3 ^3Au -197.6982726154
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 88195.275 22183.576
Date and time (Linux) : Thu Jan 23 15:28:28 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 hours 29 minutes 59 seconds
Total wall time used in DALTON: 6 hours 9 minutes 45 seconds
Date and time (Linux) : Thu Jan 23 15:28:28 2020
Host name : nazare034.cluster
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